(3S)-3,8-dimethyl-N-(3-methylbutyl)-1-oxo-2-(pyridin-3-ylmethyl)-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide

C29H33N5O2 — CID 92742072

IUPAC(3S)-3,8-dimethyl-N-(3-methylbutyl)-1-oxo-2-(pyridin-3-ylmethyl)-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCc1ccc2c(c1)c(-n1cccc1)c1n2C[C@@](C)(C(=O)NCCC(C)C)N(Cc2cccnc2)C1=O
InChIInChI=1S/C29H33N5O2/c1-20(2)11-13-31-28(36)29(4)19-33-24-10-9-21(3)16-23(24)25(32-14-5-6-15-32)26(33)27(35)34(29)18-22-8-7-12-30-17-22/h5-10,12,14-17,20H,11,13,18-19H2,1-4H3,(H,31,36)/t29-/m0/s1
InChIKeyKTLJUTJLRQWFKE-LJAQVGFWSA-N
MW483.62 g/mol
LogP4.71
Rot. Bonds7

About (3S)-3,8-dimethyl-N-(3-methylbutyl)-1-oxo-2-(pyridin-3-ylmethyl)-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide

(3S)-3,8-dimethyl-N-(3-methylbutyl)-1-oxo-2-(pyridin-3-ylmethyl)-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92742072) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is (3S)-3,8-dimethyl-N-(3-methylbutyl)-1-oxo-2-(pyridin-3-ylmethyl)-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name(3S)-3,8-dimethyl-N-(3-methylbutyl)-1-oxo-2-(pyridin-3-ylmethyl)-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID92742072
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name(3S)-3,8-dimethyl-N-(3-methylbutyl)-1-oxo-2-(pyridin-3-ylmethyl)-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCc1ccc2c(c1)c(-n1cccc1)c1n2C[C@@](C)(C(=O)NCCC(C)C)N(Cc2cccnc2)C1=O
InChIInChI=1S/C29H33N5O2/c1-20(2)11-13-31-28(36)29(4)19-33-24-10-9-21(3)16-23(24)25(32-14-5-6-15-32)26(33)27(35)34(29)18-22-8-7-12-30-17-22/h5-10,12,14-17,20H,11,13,18-19H2,1-4H3,(H,31,36)/t29-/m0/s1
InChIKeyKTLJUTJLRQWFKE-LJAQVGFWSA-N
XLogP4.71
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,8-dimethyl-N-(3-methylbutyl)-1-oxo-2-(pyridin-3-ylmethyl)-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of (3S)-3,8-dimethyl-N-(3-methylbutyl)-1-oxo-2-(pyridin-3-ylmethyl)-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92742072) is (3S)-3,8-dimethyl-N-(3-methylbutyl)-1-oxo-2-(pyridin-3-ylmethyl)-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for (3S)-3,8-dimethyl-N-(3-methylbutyl)-1-oxo-2-(pyridin-3-ylmethyl)-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for (3S)-3,8-dimethyl-N-(3-methylbutyl)-1-oxo-2-(pyridin-3-ylmethyl)-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide is Cc1ccc2c(c1)c(-n1cccc1)c1n2C[C@@](C)(C(=O)NCCC(C)C)N(Cc2cccnc2)C1=O.
What is the InChIKey of (3S)-3,8-dimethyl-N-(3-methylbutyl)-1-oxo-2-(pyridin-3-ylmethyl)-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is KTLJUTJLRQWFKE-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-20(2)11-13-31-28(36)29(4)19-33-24-10-9-21(3)16-23(24)25(32-14-5-6-15-32)26(33)27(35)34(29)18-22-8-7-12-30-17-22/h5-10,12,14-17,20H,11,13,18-19H2,1-4H3,(H,31,36)/t29-/m0/s1.
What are the key properties of (3S)-3,8-dimethyl-N-(3-methylbutyl)-1-oxo-2-(pyridin-3-ylmethyl)-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide?
(3S)-3,8-dimethyl-N-(3-methylbutyl)-1-oxo-2-(pyridin-3-ylmethyl)-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 483.62 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,8-dimethyl-N-(3-methylbutyl)-1-oxo-2-(pyridin-3-ylmethyl)-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92742072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).