(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one

C27H32N4O3 — CID 122600458

IUPAC(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCCCC4)C3)cc2c1
InChIInChI=1S/C27H32N4O3/c1-34-23-10-11-24-21(14-23)15-25(28-24)27(33)30-18-22(17-29-12-6-3-7-13-29)31(26(32)19-30)16-20-8-4-2-5-9-20/h2,4-5,8-11,14-15,22,28H,3,6-7,12-13,16-19H2,1H3/t22-/m0/s1
InChIKeyBHRYZDNCQITUTL-QFIPXVFZSA-N
MW460.58 g/mol
LogP3.52
Rot. Bonds6

About (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one

(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one (PubChem CID 122600458) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one
PubChem CID122600458
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCCCC4)C3)cc2c1
InChIInChI=1S/C27H32N4O3/c1-34-23-10-11-24-21(14-23)15-25(28-24)27(33)30-18-22(17-29-12-6-3-7-13-29)31(26(32)19-30)16-20-8-4-2-5-9-20/h2,4-5,8-11,14-15,22,28H,3,6-7,12-13,16-19H2,1H3/t22-/m0/s1
InChIKeyBHRYZDNCQITUTL-QFIPXVFZSA-N
XLogP3.52
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one?
The IUPAC name of (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one (CID 122600458) is (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one.
What is the SMILES notation for (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one?
The canonical SMILES for (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCCCC4)C3)cc2c1.
What is the InChIKey of (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one?
The InChIKey is BHRYZDNCQITUTL-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-34-23-10-11-24-21(14-23)15-25(28-24)27(33)30-18-22(17-29-12-6-3-7-13-29)31(26(32)19-30)16-20-8-4-2-5-9-20/h2,4-5,8-11,14-15,22,28H,3,6-7,12-13,16-19H2,1H3/t22-/m0/s1.
What are the key properties of (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one?
(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one has a molecular weight of 460.58 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one is sourced from PubChem (CID 122600458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).