(2R)-15-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-2-methyl-3,8,14,20,22-pentazatetracyclo[12.5.2.15,8.017,21]docosa-1(20),5(22),6,15,17(21),18-hexaen-4-one

C34H39N9O3 — CID 171462779

About (2R)-15-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-2-methyl-3,8,14,20,22-pentazatetracyclo[12.5.2.15,8.017,21]docosa-1(20),5(22),6,15,17(21),18-hexaen-4-one

(2R)-15-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-2-methyl-3,8,14,20,22-pentazatetracyclo[12.5.2.15,8.017,21]docosa-1(20),5(22),6,15,17(21),18-hexaen-4-one (PubChem CID 171462779) has the molecular formula C34H39N9O3 and a molecular weight of 621.75 g/mol. Its IUPAC name is (2R)-15-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-2-methyl-3,8,14,20,22-pentazatetracyclo[12.5.2.15,8.017,21]docosa-1(20),5(22),6,15,17(21),18-hexaen-4-one.

Molecular Properties

• Compound Name: (2R)-15-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-2-methyl-3,8,14,20,22-pentazatetracyclo[12.5.2.15,8.017,21]docosa-1(20),5(22),6,15,17(21),18-hexaen-4-one
• PubChem CID: 171462779
• Molecular Formula: C34H39N9O3
• Molecular Weight: 621.75 g/mol
• Exact Mass: 621.32
• IUPAC Name: (2R)-15-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-2-methyl-3,8,14,20,22-pentazatetracyclo[12.5.2.15,8.017,21]docosa-1(20),5(22),6,15,17(21),18-hexaen-4-one
• SMILES: COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc5nc4n3CCCCCn3ccc(n3)C(=O)N[C@@H]5C)c(C)n12
• InChI: InChI=1S/C34H39N9O3/c1-19-25-9-7-21-15-28(41(32(21)37-25)13-6-4-5-12-40-14-11-26(39-40)33(44)36-19)31-20(2)42-29(38-31)16-22(17-30(42)46-3)34(45)43-23-8-10-27(43)24(35)18-23/h7,9,11,14-17,19,23-24,27H,4-6,8,10,12-13,18,35H2,1-3H3,(H,36,44)/t19-,23+,24-,27-/m1/s1
• InChIKey: QERPPJAXUVBEQW-LZCPXLSCSA-N
• XLogP: 4.24
• TPSA: 137.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.75
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-15-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-2-methyl-3,8,14,20,22-pentazatetracyclo[12.5.2.15,8.017,21]docosa-1(20),5(22),6,15,17(21),18-hexaen-4-one?

The IUPAC name of (2R)-15-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-2-methyl-3,8,14,20,22-pentazatetracyclo[12.5.2.15,8.017,21]docosa-1(20),5(22),6,15,17(21),18-hexaen-4-one (CID 171462779) is (2R)-15-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-2-methyl-3,8,14,20,22-pentazatetracyclo[12.5.2.15,8.017,21]docosa-1(20),5(22),6,15,17(21),18-hexaen-4-one.

What is the SMILES notation for (2R)-15-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-2-methyl-3,8,14,20,22-pentazatetracyclo[12.5.2.15,8.017,21]docosa-1(20),5(22),6,15,17(21),18-hexaen-4-one?

The canonical SMILES for (2R)-15-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-2-methyl-3,8,14,20,22-pentazatetracyclo[12.5.2.15,8.017,21]docosa-1(20),5(22),6,15,17(21),18-hexaen-4-one is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc5nc4n3CCCCCn3ccc(n3)C(=O)N[C@@H]5C)c(C)n12.

What is the InChIKey of (2R)-15-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-2-methyl-3,8,14,20,22-pentazatetracyclo[12.5.2.15,8.017,21]docosa-1(20),5(22),6,15,17(21),18-hexaen-4-one?

The InChIKey is QERPPJAXUVBEQW-LZCPXLSCSA-N. The full InChI is InChI=1S/C34H39N9O3/c1-19-25-9-7-21-15-28(41(32(21)37-25)13-6-4-5-12-40-14-11-26(39-40)33(44)36-19)31-20(2)42-29(38-31)16-22(17-30(42)46-3)34(45)43-23-8-10-27(43)24(35)18-23/h7,9,11,14-17,19,23-24,27H,4-6,8,10,12-13,18,35H2,1-3H3,(H,36,44)/t19-,23+,24-,27-/m1/s1.

What are the key properties of (2R)-15-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-2-methyl-3,8,14,20,22-pentazatetracyclo[12.5.2.15,8.017,21]docosa-1(20),5(22),6,15,17(21),18-hexaen-4-one?

(2R)-15-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-2-methyl-3,8,14,20,22-pentazatetracyclo[12.5.2.15,8.017,21]docosa-1(20),5(22),6,15,17(21),18-hexaen-4-one has a molecular weight of 621.75 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-15-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-2-methyl-3,8,14,20,22-pentazatetracyclo[12.5.2.15,8.017,21]docosa-1(20),5(22),6,15,17(21),18-hexaen-4-one is sourced from PubChem (CID 171462779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).