[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C31H39N7O4S — CID 167416974

About [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 167416974) has the molecular formula C31H39N7O4S and a molecular weight of 605.77 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 167416974
• Molecular Formula: C31H39N7O4S
• Molecular Weight: 605.77 g/mol
• Exact Mass: 605.28
• IUPAC Name: [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccc(N5[C@@H](C)CCCS5(=O)=O)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C31H39N7O4S/c1-19-6-5-13-43(40,41)38(19)27-11-10-21-15-25(37(29(21)34-27)17-20-8-9-20)30-33-24-14-22(16-26(42-3)28(24)35(30)2)31(39)36-12-4-7-23(32)18-36/h10-11,14-16,19-20,23H,4-9,12-13,17-18,32H2,1-3H3/t19-,23+/m0/s1
• InChIKey: IWDGVJRCXFWFAP-WMZHIEFXSA-N
• XLogP: 3.89
• TPSA: 128.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.77
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 167416974) is [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccc(N5[C@@H](C)CCCS5(=O)=O)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is IWDGVJRCXFWFAP-WMZHIEFXSA-N. The full InChI is InChI=1S/C31H39N7O4S/c1-19-6-5-13-43(40,41)38(19)27-11-10-21-15-25(37(29(21)34-27)17-20-8-9-20)30-33-24-14-22(16-26(42-3)28(24)35(30)2)31(39)36-12-4-7-23(32)18-36/h10-11,14-16,19-20,23H,4-9,12-13,17-18,32H2,1-3H3/t19-,23+/m0/s1.

What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 605.77 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 167416974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).