(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-methylpiperidin-1-yl)methyl]piperazin-2-one

C28H34N4O3 — CID 122600455

IUPAC(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-methylpiperidin-1-yl)methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCC(C)CC4)C3)cc2c1
InChIInChI=1S/C28H34N4O3/c1-20-10-12-30(13-11-20)17-23-18-31(19-27(33)32(23)16-21-6-4-3-5-7-21)28(34)26-15-22-14-24(35-2)8-9-25(22)29-26/h3-9,14-15,20,23,29H,10-13,16-19H2,1-2H3/t23-/m0/s1
InChIKeyQHTQNTHBSVDULZ-QHCPKHFHSA-N
MW474.61 g/mol
LogP3.76
Rot. Bonds6

About (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-methylpiperidin-1-yl)methyl]piperazin-2-one

(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-methylpiperidin-1-yl)methyl]piperazin-2-one (PubChem CID 122600455) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-methylpiperidin-1-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-methylpiperidin-1-yl)methyl]piperazin-2-one
PubChem CID122600455
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-methylpiperidin-1-yl)methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCC(C)CC4)C3)cc2c1
InChIInChI=1S/C28H34N4O3/c1-20-10-12-30(13-11-20)17-23-18-31(19-27(33)32(23)16-21-6-4-3-5-7-21)28(34)26-15-22-14-24(35-2)8-9-25(22)29-26/h3-9,14-15,20,23,29H,10-13,16-19H2,1-2H3/t23-/m0/s1
InChIKeyQHTQNTHBSVDULZ-QHCPKHFHSA-N
XLogP3.76
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.76
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-[(4-methylpiperidin-1-yl)methyl]piperazin-2-one?
The IUPAC name of (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-methylpiperidin-1-yl)methyl]piperazin-2-one (CID 122600455) is (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-methylpiperidin-1-yl)methyl]piperazin-2-one.
What is the SMILES notation for (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-methylpiperidin-1-yl)methyl]piperazin-2-one?
The canonical SMILES for (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-methylpiperidin-1-yl)methyl]piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCC(C)CC4)C3)cc2c1.
What is the InChIKey of (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-methylpiperidin-1-yl)methyl]piperazin-2-one?
The InChIKey is QHTQNTHBSVDULZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-20-10-12-30(13-11-20)17-23-18-31(19-27(33)32(23)16-21-6-4-3-5-7-21)28(34)26-15-22-14-24(35-2)8-9-25(22)29-26/h3-9,14-15,20,23,29H,10-13,16-19H2,1-2H3/t23-/m0/s1.
What are the key properties of (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-methylpiperidin-1-yl)methyl]piperazin-2-one?
(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-methylpiperidin-1-yl)methyl]piperazin-2-one has a molecular weight of 474.61 g/mol, XLogP of 3.76, 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-[(4-methylpiperidin-1-yl)methyl]piperazin-2-one is sourced from PubChem (CID 122600455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).