tert-butyl 4-(3-carbamoyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxycarbonyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid;2-piperidin-4-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxamide

C92H123N15O17 — CID 159874904

IUPACtert-butyl 4-(3-carbamoyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxycarbonyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid;2-piperidin-4-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxamide
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]c(-c3ccncc3)cc2C(=O)O)CC1.CC(C)(C)OC(=O)N1CCC(c2[nH]c(-c3ccncc3)cc2C(N)=O)CC1.CCOC(=O)CC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)c1cc(-c2ccncc2)[nH]c1C1CCN(C(=O)OC(C)(C)C)CC1.NC(=O)c1cc(-c2ccncc2)[nH]c1C1CCNCC1
InChIInChI=1S/C22H29N3O4.C20H26N4O3.C20H25N3O4.C15H18N4O.C15H25NO5/c1-5-28-20(26)17-14-18(15-6-10-23-11-7-15)24-19(17)16-8-12-25(13-9-16)21(27)29-22(2,3)4;1-20(2,3)27-19(26)24-10-6-14(7-11-24)17-15(18(21)25)12-16(23-17)13-4-8-22-9-5-13;1-20(2,3)27-19(26)23-10-6-14(7-11-23)17-15(18(24)25)12-16(22-17)13-4-8-21-9-5-13;16-15(20)12-9-13(10-1-5-17-6-2-10)19-14(12)11-3-7-18-8-4-11;1-5-20-13(18)10-12(17)11-6-8-16(9-7-11)14(19)21-15(2,3)4/h6-7,10-11,14,16,24H,5,8-9,12-13H2,1-4H3;4-5,8-9,12,14,23H,6-7,10-11H2,1-3H3,(H2,21,25);4-5,8-9,12,14,22H,6-7,10-11H2,1-3H3,(H,24,25);1-2,5-6,9,11,18-19H,3-4,7-8H2,(H2,16,20);11H,5-10H2,1-4H3
InChIKeyNSTWVXRABROHKS-UHFFFAOYSA-N
MW1711.08 g/mol
LogP15.35
Rot. Bonds17

About tert-butyl 4-(3-carbamoyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxycarbonyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid;2-piperidin-4-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxamide

tert-butyl 4-(3-carbamoyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxycarbonyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid;2-piperidin-4-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxamide (PubChem CID 159874904) has the molecular formula C92H123N15O17 and a molecular weight of 1711.08 g/mol. Its IUPAC name is tert-butyl 4-(3-carbamoyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxycarbonyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid;2-piperidin-4-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Nametert-butyl 4-(3-carbamoyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxycarbonyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid;2-piperidin-4-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxamide
PubChem CID159874904
Molecular FormulaC92H123N15O17
Molecular Weight1711.08 g/mol
Exact Mass1709.92
IUPAC Nametert-butyl 4-(3-carbamoyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxycarbonyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid;2-piperidin-4-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxamide
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]c(-c3ccncc3)cc2C(=O)O)CC1.CC(C)(C)OC(=O)N1CCC(c2[nH]c(-c3ccncc3)cc2C(N)=O)CC1.CCOC(=O)CC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)c1cc(-c2ccncc2)[nH]c1C1CCN(C(=O)OC(C)(C)C)CC1.NC(=O)c1cc(-c2ccncc2)[nH]c1C1CCNCC1
InChIInChI=1S/C22H29N3O4.C20H26N4O3.C20H25N3O4.C15H18N4O.C15H25NO5/c1-5-28-20(26)17-14-18(15-6-10-23-11-7-15)24-19(17)16-8-12-25(13-9-16)21(27)29-22(2,3)4;1-20(2,3)27-19(26)24-10-6-14(7-11-24)17-15(18(21)25)12-16(23-17)13-4-8-22-9-5-13;1-20(2,3)27-19(26)23-10-6-14(7-11-23)17-15(18(24)25)12-16(22-17)13-4-8-21-9-5-13;16-15(20)12-9-13(10-1-5-17-6-2-10)19-14(12)11-3-7-18-8-4-11;1-5-20-13(18)10-12(17)11-6-8-16(9-7-11)14(19)21-15(2,3)4/h6-7,10-11,14,16,24H,5,8-9,12-13H2,1-4H3;4-5,8-9,12,14,23H,6-7,10-11H2,1-3H3,(H2,21,25);4-5,8-9,12,14,22H,6-7,10-11H2,1-3H3,(H,24,25);1-2,5-6,9,11,18-19H,3-4,7-8H2,(H2,16,20);11H,5-10H2,1-4H3
InChIKeyNSTWVXRABROHKS-UHFFFAOYSA-N
XLogP15.35
TPSA438.06 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms124
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001711.08
LogP ≤ 515.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 4-(3-carbamoyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxycarbonyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid;2-piperidin-4-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-carbamoyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxycarbonyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid;2-piperidin-4-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxamide?
The IUPAC name of tert-butyl 4-(3-carbamoyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxycarbonyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid;2-piperidin-4-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxamide (CID 159874904) is tert-butyl 4-(3-carbamoyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxycarbonyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid;2-piperidin-4-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for tert-butyl 4-(3-carbamoyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxycarbonyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid;2-piperidin-4-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxamide?
The canonical SMILES for tert-butyl 4-(3-carbamoyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxycarbonyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid;2-piperidin-4-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxamide is CC(C)(C)OC(=O)N1CCC(c2[nH]c(-c3ccncc3)cc2C(=O)O)CC1.CC(C)(C)OC(=O)N1CCC(c2[nH]c(-c3ccncc3)cc2C(N)=O)CC1.CCOC(=O)CC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)c1cc(-c2ccncc2)[nH]c1C1CCN(C(=O)OC(C)(C)C)CC1.NC(=O)c1cc(-c2ccncc2)[nH]c1C1CCNCC1.
What is the InChIKey of tert-butyl 4-(3-carbamoyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxycarbonyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid;2-piperidin-4-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxamide?
The InChIKey is NSTWVXRABROHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4.C20H26N4O3.C20H25N3O4.C15H18N4O.C15H25NO5/c1-5-28-20(26)17-14-18(15-6-10-23-11-7-15)24-19(17)16-8-12-25(13-9-16)21(27)29-22(2,3)4;1-20(2,3)27-19(26)24-10-6-14(7-11-24)17-15(18(21)25)12-16(23-17)13-4-8-22-9-5-13;1-20(2,3)27-19(26)23-10-6-14(7-11-23)17-15(18(24)25)12-16(22-17)13-4-8-21-9-5-13;16-15(20)12-9-13(10-1-5-17-6-2-10)19-14(12)11-3-7-18-8-4-11;1-5-20-13(18)10-12(17)11-6-8-16(9-7-11)14(19)21-15(2,3)4/h6-7,10-11,14,16,24H,5,8-9,12-13H2,1-4H3;4-5,8-9,12,14,23H,6-7,10-11H2,1-3H3,(H2,21,25);4-5,8-9,12,14,22H,6-7,10-11H2,1-3H3,(H,24,25);1-2,5-6,9,11,18-19H,3-4,7-8H2,(H2,16,20);11H,5-10H2,1-4H3.
What are the key properties of tert-butyl 4-(3-carbamoyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxycarbonyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid;2-piperidin-4-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxamide?
tert-butyl 4-(3-carbamoyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxycarbonyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid;2-piperidin-4-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxamide has a molecular weight of 1711.08 g/mol, XLogP of 15.35, 17 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-carbamoyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxycarbonyl-5-pyridin-4-yl-1H-pyrrol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid;2-piperidin-4-yl-5-pyridin-4-yl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 159874904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).