(3S)-N-cycloheptyl-3-methyl-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide

C29H36N4O3 — CID 92742115

IUPAC(3S)-N-cycloheptyl-3-methyl-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESC[C@@]1(C(=O)NC2CCCCCC2)Cn2c(c(-n3cccc3)c3ccccc32)C(=O)N1C[C@@H]1CCCO1
InChIInChI=1S/C29H36N4O3/c1-29(28(35)30-21-11-4-2-3-5-12-21)20-32-24-15-7-6-14-23(24)25(31-16-8-9-17-31)26(32)27(34)33(29)19-22-13-10-18-36-22/h6-9,14-17,21-22H,2-5,10-13,18-20H2,1H3,(H,30,35)/t22-,29-/m0/s1
InChIKeyLNQXVMNKUWSVLB-ZTOMLWHTSA-N
MW488.63 g/mol
LogP4.66
Rot. Bonds5

About (3S)-N-cycloheptyl-3-methyl-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide

(3S)-N-cycloheptyl-3-methyl-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92742115) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is (3S)-N-cycloheptyl-3-methyl-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-cycloheptyl-3-methyl-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID92742115
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name(3S)-N-cycloheptyl-3-methyl-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESC[C@@]1(C(=O)NC2CCCCCC2)Cn2c(c(-n3cccc3)c3ccccc32)C(=O)N1C[C@@H]1CCCO1
InChIInChI=1S/C29H36N4O3/c1-29(28(35)30-21-11-4-2-3-5-12-21)20-32-24-15-7-6-14-23(24)25(31-16-8-9-17-31)26(32)27(34)33(29)19-22-13-10-18-36-22/h6-9,14-17,21-22H,2-5,10-13,18-20H2,1H3,(H,30,35)/t22-,29-/m0/s1
InChIKeyLNQXVMNKUWSVLB-ZTOMLWHTSA-N
XLogP4.66
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cycloheptyl-3-methyl-1-oxo-2-(oxolan-2-ylmethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757197
(3S)-10-acetamido-N-cyclopentyl-8-fluoro-3-methyl-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92741781
(3R)-N-cyclohexyl-3,8-dimethyl-1-oxo-2-propyl-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92742106
2-benzyl-N-cycloheptyl-8-fluoro-3-methyl-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46260883
N-cycloheptyl-8-fluoro-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 20886302
(3R)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92886515
N-cyclopentyl-6-(furan-2-yl)-3-methyl-1-oxo-2-(oxolan-2-ylmethyl)-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 53298936
(3S)-N-cyclohexyl-8-methoxy-3-methyl-1-oxo-2-propan-2-yl-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92734790
N-cyclopentyl-3,8-dimethyl-1-oxo-2-propan-2-yl-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 20907127
N-cycloheptyl-2-cyclopentyl-8-fluoro-3-methyl-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46260879
(3R)-N,2-di(cycloheptyl)-8-fluoro-3-methyl-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92716273
(3S)-N,2-di(cycloheptyl)-8-fluoro-3-methyl-1-oxo-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92716272

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cycloheptyl-3-methyl-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of (3S)-N-cycloheptyl-3-methyl-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92742115) is (3S)-N-cycloheptyl-3-methyl-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for (3S)-N-cycloheptyl-3-methyl-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for (3S)-N-cycloheptyl-3-methyl-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide is C[C@@]1(C(=O)NC2CCCCCC2)Cn2c(c(-n3cccc3)c3ccccc32)C(=O)N1C[C@@H]1CCCO1.
What is the InChIKey of (3S)-N-cycloheptyl-3-methyl-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is LNQXVMNKUWSVLB-ZTOMLWHTSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-29(28(35)30-21-11-4-2-3-5-12-21)20-32-24-15-7-6-14-23(24)25(31-16-8-9-17-31)26(32)27(34)33(29)19-22-13-10-18-36-22/h6-9,14-17,21-22H,2-5,10-13,18-20H2,1H3,(H,30,35)/t22-,29-/m0/s1.
What are the key properties of (3S)-N-cycloheptyl-3-methyl-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide?
(3S)-N-cycloheptyl-3-methyl-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 488.63 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cycloheptyl-3-methyl-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92742115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).