4-(1-methylpyrrole-2-carbonyl)-N-[4-[4-[3-(1,2,4-triazol-1-yl)propyl]piperidin-1-yl]phenyl]piperazine-1-carboxamide

C27H36N8O2 — CID 46911349

IUPAC4-(1-methylpyrrole-2-carbonyl)-N-[4-[4-[3-(1,2,4-triazol-1-yl)propyl]piperidin-1-yl]phenyl]piperazine-1-carboxamide
SMILESCn1cccc1C(=O)N1CCN(C(=O)Nc2ccc(N3CCC(CCCn4cncn4)CC3)cc2)CC1
InChIInChI=1S/C27H36N8O2/c1-31-12-3-5-25(31)26(36)33-16-18-34(19-17-33)27(37)30-23-6-8-24(9-7-23)32-14-10-22(11-15-32)4-2-13-35-21-28-20-29-35/h3,5-9,12,20-22H,2,4,10-11,13-19H2,1H3,(H,30,37)
InChIKeyMJQUKLCVROIMDE-UHFFFAOYSA-N
MW504.64 g/mol
LogP3.30
Rot. Bonds7

About 4-(1-methylpyrrole-2-carbonyl)-N-[4-[4-[3-(1,2,4-triazol-1-yl)propyl]piperidin-1-yl]phenyl]piperazine-1-carboxamide

4-(1-methylpyrrole-2-carbonyl)-N-[4-[4-[3-(1,2,4-triazol-1-yl)propyl]piperidin-1-yl]phenyl]piperazine-1-carboxamide (PubChem CID 46911349) has the molecular formula C27H36N8O2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 4-(1-methylpyrrole-2-carbonyl)-N-[4-[4-[3-(1,2,4-triazol-1-yl)propyl]piperidin-1-yl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1-methylpyrrole-2-carbonyl)-N-[4-[4-[3-(1,2,4-triazol-1-yl)propyl]piperidin-1-yl]phenyl]piperazine-1-carboxamide
PubChem CID46911349
Molecular FormulaC27H36N8O2
Molecular Weight504.64 g/mol
Exact Mass504.30
IUPAC Name4-(1-methylpyrrole-2-carbonyl)-N-[4-[4-[3-(1,2,4-triazol-1-yl)propyl]piperidin-1-yl]phenyl]piperazine-1-carboxamide
SMILESCn1cccc1C(=O)N1CCN(C(=O)Nc2ccc(N3CCC(CCCn4cncn4)CC3)cc2)CC1
InChIInChI=1S/C27H36N8O2/c1-31-12-3-5-25(31)26(36)33-16-18-34(19-17-33)27(37)30-23-6-8-24(9-7-23)32-14-10-22(11-15-32)4-2-13-35-21-28-20-29-35/h3,5-9,12,20-22H,2,4,10-11,13-19H2,1H3,(H,30,37)
InChIKeyMJQUKLCVROIMDE-UHFFFAOYSA-N
XLogP3.30
TPSA91.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrrole-2-carbonyl)-N-[4-[4-[3-(1,2,4-triazol-1-yl)propyl]piperidin-1-yl]phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(1-methylpyrrole-2-carbonyl)-N-[4-[4-[3-(1,2,4-triazol-1-yl)propyl]piperidin-1-yl]phenyl]piperazine-1-carboxamide (CID 46911349) is 4-(1-methylpyrrole-2-carbonyl)-N-[4-[4-[3-(1,2,4-triazol-1-yl)propyl]piperidin-1-yl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(1-methylpyrrole-2-carbonyl)-N-[4-[4-[3-(1,2,4-triazol-1-yl)propyl]piperidin-1-yl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(1-methylpyrrole-2-carbonyl)-N-[4-[4-[3-(1,2,4-triazol-1-yl)propyl]piperidin-1-yl]phenyl]piperazine-1-carboxamide is Cn1cccc1C(=O)N1CCN(C(=O)Nc2ccc(N3CCC(CCCn4cncn4)CC3)cc2)CC1.
What is the InChIKey of 4-(1-methylpyrrole-2-carbonyl)-N-[4-[4-[3-(1,2,4-triazol-1-yl)propyl]piperidin-1-yl]phenyl]piperazine-1-carboxamide?
The InChIKey is MJQUKLCVROIMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O2/c1-31-12-3-5-25(31)26(36)33-16-18-34(19-17-33)27(37)30-23-6-8-24(9-7-23)32-14-10-22(11-15-32)4-2-13-35-21-28-20-29-35/h3,5-9,12,20-22H,2,4,10-11,13-19H2,1H3,(H,30,37).
What are the key properties of 4-(1-methylpyrrole-2-carbonyl)-N-[4-[4-[3-(1,2,4-triazol-1-yl)propyl]piperidin-1-yl]phenyl]piperazine-1-carboxamide?
4-(1-methylpyrrole-2-carbonyl)-N-[4-[4-[3-(1,2,4-triazol-1-yl)propyl]piperidin-1-yl]phenyl]piperazine-1-carboxamide has a molecular weight of 504.64 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrrole-2-carbonyl)-N-[4-[4-[3-(1,2,4-triazol-1-yl)propyl]piperidin-1-yl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 46911349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).