[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C27H31N5O2 — CID 122702951

IUPAC[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccccc4n3CC3CC3)n(C)c12
InChIInChI=1S/C27H31N5O2/c1-30-25-21(12-19(14-24(25)34-2)27(33)31-11-5-7-20(28)16-31)29-26(30)23-13-18-6-3-4-8-22(18)32(23)15-17-9-10-17/h3-4,6,8,12-14,17,20H,5,7,9-11,15-16,28H2,1-2H3/t20-/m1/s1
InChIKeyVWCKDLAMHWKXFJ-HXUWFJFHSA-N
MW457.58 g/mol
LogP4.18
Rot. Bonds5

About [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 122702951) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID122702951
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccccc4n3CC3CC3)n(C)c12
InChIInChI=1S/C27H31N5O2/c1-30-25-21(12-19(14-24(25)34-2)27(33)31-11-5-7-20(28)16-31)29-26(30)23-13-18-6-3-4-8-22(18)32(23)15-17-9-10-17/h3-4,6,8,12-14,17,20H,5,7,9-11,15-16,28H2,1-2H3/t20-/m1/s1
InChIKeyVWCKDLAMHWKXFJ-HXUWFJFHSA-N
XLogP4.18
TPSA78.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 122702951) is [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccccc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is VWCKDLAMHWKXFJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-30-25-21(12-19(14-24(25)34-2)27(33)31-11-5-7-20(28)16-31)29-26(30)23-13-18-6-3-4-8-22(18)32(23)15-17-9-10-17/h3-4,6,8,12-14,17,20H,5,7,9-11,15-16,28H2,1-2H3/t20-/m1/s1.
What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 457.58 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 122702951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).