[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-9-cyclopropylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone

C30H34N6O3S — CID 138491432

About [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-9-cyclopropylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-9-cyclopropylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone (PubChem CID 138491432) has the molecular formula C30H34N6O3S and a molecular weight of 558.71 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-9-cyclopropylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-9-cyclopropylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
• PubChem CID: 138491432
• Molecular Formula: C30H34N6O3S
• Molecular Weight: 558.71 g/mol
• Exact Mass: 558.24
• IUPAC Name: [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-9-cyclopropylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
• SMILES: N[C@@H]1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5ccccc5n2CC2CC2)n4CCN3S(=O)(=O)C2CC2)C1
• InChI: InChI=1S/C30H34N6O3S/c31-22-5-3-11-33(18-22)30(37)21-14-24-28-26(16-21)36(40(38,39)23-9-10-23)13-12-34(28)29(32-24)27-15-20-4-1-2-6-25(20)35(27)17-19-7-8-19/h1-2,4,6,14-16,19,22-23H,3,5,7-13,17-18,31H2/t22-/m1/s1
• InChIKey: FFIOGEIFJCHFJO-JOCHJYFZSA-N
• XLogP: 3.94
• TPSA: 106.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.71
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-9-cyclopropylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?

The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-9-cyclopropylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone (CID 138491432) is [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-9-cyclopropylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone.

What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-9-cyclopropylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?

The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-9-cyclopropylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone is N[C@@H]1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5ccccc5n2CC2CC2)n4CCN3S(=O)(=O)C2CC2)C1.

What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-9-cyclopropylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?

The InChIKey is FFIOGEIFJCHFJO-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H34N6O3S/c31-22-5-3-11-33(18-22)30(37)21-14-24-28-26(16-21)36(40(38,39)23-9-10-23)13-12-34(28)29(32-24)27-15-20-4-1-2-6-25(20)35(27)17-19-7-8-19/h1-2,4,6,14-16,19,22-23H,3,5,7-13,17-18,31H2/t22-/m1/s1.

What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-9-cyclopropylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?

[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-9-cyclopropylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone has a molecular weight of 558.71 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-9-cyclopropylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone is sourced from PubChem (CID 138491432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).