tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidine-1-carboxylate;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine;3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridine

C60H76N12O4 — CID 159105822

About tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidine-1-carboxylate;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine;3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridine

tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidine-1-carboxylate;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine;3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridine (PubChem CID 159105822) has the molecular formula C60H76N12O4 and a molecular weight of 1029.35 g/mol. Its IUPAC name is tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidine-1-carboxylate;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine;3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

• Compound Name: tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidine-1-carboxylate;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine;3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridine
• PubChem CID: 159105822
• Molecular Formula: C60H76N12O4
• Molecular Weight: 1029.35 g/mol
• Exact Mass: 1028.61
• IUPAC Name: tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidine-1-carboxylate;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine;3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridine
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2c[nH]c3cccnc23)CC1.CC(C)(C)OC(=O)N1CCC(c2c[nH]c3cccnc23)CC1.CN1CC=C(c2c[nH]c3cccnc23)CC1.CN1CCC(c2c[nH]c3cccnc23)CC1
• InChI: InChI=1S/C17H23N3O2.C17H21N3O2.C13H17N3.C13H15N3/c2*1-17(2,3)22-16(21)20-9-6-12(7-10-20)13-11-19-14-5-4-8-18-15(13)14;2*1-16-7-4-10(5-8-16)11-9-15-12-3-2-6-14-13(11)12/h4-5,8,11-12,19H,6-7,9-10H2,1-3H3;4-6,8,11,19H,7,9-10H2,1-3H3;2-3,6,9-10,15H,4-5,7-8H2,1H3;2-4,6,9,15H,5,7-8H2,1H3
• InChIKey: KDWGLAICNIERLF-UHFFFAOYSA-N
• XLogP: 11.92
• TPSA: 180.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.35
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidine-1-carboxylate;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine;3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridine?

The IUPAC name of tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidine-1-carboxylate;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine;3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridine (CID 159105822) is tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidine-1-carboxylate;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine;3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridine.

What is the SMILES notation for tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidine-1-carboxylate;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine;3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridine?

The canonical SMILES for tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidine-1-carboxylate;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine;3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridine is CC(C)(C)OC(=O)N1CC=C(c2c[nH]c3cccnc23)CC1.CC(C)(C)OC(=O)N1CCC(c2c[nH]c3cccnc23)CC1.CN1CC=C(c2c[nH]c3cccnc23)CC1.CN1CCC(c2c[nH]c3cccnc23)CC1.

What is the InChIKey of tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidine-1-carboxylate;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine;3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridine?

The InChIKey is KDWGLAICNIERLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2.C17H21N3O2.C13H17N3.C13H15N3/c2*1-17(2,3)22-16(21)20-9-6-12(7-10-20)13-11-19-14-5-4-8-18-15(13)14;2*1-16-7-4-10(5-8-16)11-9-15-12-3-2-6-14-13(11)12/h4-5,8,11-12,19H,6-7,9-10H2,1-3H3;4-6,8,11,19H,7,9-10H2,1-3H3;2-3,6,9-10,15H,4-5,7-8H2,1H3;2-4,6,9,15H,5,7-8H2,1H3.

What are the key properties of tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidine-1-carboxylate;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine;3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridine?

tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidine-1-carboxylate;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine;3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 1029.35 g/mol, XLogP of 11.92, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidine-1-carboxylate;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine;3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 159105822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).