(3R,5R,8R,10R,13R)-19-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-13-methyl-1,12,21-triazapentacyclo[12.5.2.03,5.08,10.017,20]henicosa-14(21),15,17(20),18-tetraen-11-one

C34H41N7O3 — CID 171462263

About (3R,5R,8R,10R,13R)-19-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-13-methyl-1,12,21-triazapentacyclo[12.5.2.03,5.08,10.017,20]henicosa-14(21),15,17(20),18-tetraen-11-one

(3R,5R,8R,10R,13R)-19-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-13-methyl-1,12,21-triazapentacyclo[12.5.2.03,5.08,10.017,20]henicosa-14(21),15,17(20),18-tetraen-11-one (PubChem CID 171462263) has the molecular formula C34H41N7O3 and a molecular weight of 595.75 g/mol. Its IUPAC name is (3R,5R,8R,10R,13R)-19-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-13-methyl-1,12,21-triazapentacyclo[12.5.2.03,5.08,10.017,20]henicosa-14(21),15,17(20),18-tetraen-11-one.

Molecular Properties

• Compound Name: (3R,5R,8R,10R,13R)-19-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-13-methyl-1,12,21-triazapentacyclo[12.5.2.03,5.08,10.017,20]henicosa-14(21),15,17(20),18-tetraen-11-one
• PubChem CID: 171462263
• Molecular Formula: C34H41N7O3
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.33
• IUPAC Name: (3R,5R,8R,10R,13R)-19-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-13-methyl-1,12,21-triazapentacyclo[12.5.2.03,5.08,10.017,20]henicosa-14(21),15,17(20),18-tetraen-11-one
• SMILES: COc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccc5nc4n3C[C@@H]3C[C@H]3CC[C@@H]3C[C@H]3C(=O)N[C@@H]5C)n(C)c12
• InChI: InChI=1S/C34H41N7O3/c1-18-26-9-8-21-14-28(41(31(21)37-26)16-23-11-19(23)6-7-20-12-25(20)33(42)36-18)32-38-27-13-22(15-29(44-3)30(27)39(32)2)34(43)40-10-4-5-24(35)17-40/h8-9,13-15,18-20,23-25H,4-7,10-12,16-17,35H2,1-3H3,(H,36,42)/t18-,19-,20-,23+,24-,25-/m1/s1
• InChIKey: QTLRFNFYRJPLRC-IWIGTOSWSA-N
• XLogP: 4.41
• TPSA: 120.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,10R,13R)-19-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-13-methyl-1,12,21-triazapentacyclo[12.5.2.03,5.08,10.017,20]henicosa-14(21),15,17(20),18-tetraen-11-one?

The IUPAC name of (3R,5R,8R,10R,13R)-19-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-13-methyl-1,12,21-triazapentacyclo[12.5.2.03,5.08,10.017,20]henicosa-14(21),15,17(20),18-tetraen-11-one (CID 171462263) is (3R,5R,8R,10R,13R)-19-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-13-methyl-1,12,21-triazapentacyclo[12.5.2.03,5.08,10.017,20]henicosa-14(21),15,17(20),18-tetraen-11-one.

What is the SMILES notation for (3R,5R,8R,10R,13R)-19-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-13-methyl-1,12,21-triazapentacyclo[12.5.2.03,5.08,10.017,20]henicosa-14(21),15,17(20),18-tetraen-11-one?

The canonical SMILES for (3R,5R,8R,10R,13R)-19-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-13-methyl-1,12,21-triazapentacyclo[12.5.2.03,5.08,10.017,20]henicosa-14(21),15,17(20),18-tetraen-11-one is COc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccc5nc4n3C[C@@H]3C[C@H]3CC[C@@H]3C[C@H]3C(=O)N[C@@H]5C)n(C)c12.

What is the InChIKey of (3R,5R,8R,10R,13R)-19-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-13-methyl-1,12,21-triazapentacyclo[12.5.2.03,5.08,10.017,20]henicosa-14(21),15,17(20),18-tetraen-11-one?

The InChIKey is QTLRFNFYRJPLRC-IWIGTOSWSA-N. The full InChI is InChI=1S/C34H41N7O3/c1-18-26-9-8-21-14-28(41(31(21)37-26)16-23-11-19(23)6-7-20-12-25(20)33(42)36-18)32-38-27-13-22(15-29(44-3)30(27)39(32)2)34(43)40-10-4-5-24(35)17-40/h8-9,13-15,18-20,23-25H,4-7,10-12,16-17,35H2,1-3H3,(H,36,42)/t18-,19-,20-,23+,24-,25-/m1/s1.

What are the key properties of (3R,5R,8R,10R,13R)-19-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-13-methyl-1,12,21-triazapentacyclo[12.5.2.03,5.08,10.017,20]henicosa-14(21),15,17(20),18-tetraen-11-one?

(3R,5R,8R,10R,13R)-19-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-13-methyl-1,12,21-triazapentacyclo[12.5.2.03,5.08,10.017,20]henicosa-14(21),15,17(20),18-tetraen-11-one has a molecular weight of 595.75 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,8R,10R,13R)-19-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-13-methyl-1,12,21-triazapentacyclo[12.5.2.03,5.08,10.017,20]henicosa-14(21),15,17(20),18-tetraen-11-one is sourced from PubChem (CID 171462263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).