(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide

C25H31N5O3 — CID 125127002

IUPAC(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H]2CCCN(c3nccn4nc5c(c34)CCCC5)C2)cc1OC
InChIInChI=1S/C25H31N5O3/c1-32-21-10-9-17(14-22(21)33-2)15-27-25(31)18-6-5-12-29(16-18)24-23-19-7-3-4-8-20(19)28-30(23)13-11-26-24/h9-11,13-14,18H,3-8,12,15-16H2,1-2H3,(H,27,31)/t18-/m0/s1
InChIKeyKEHKXJQLYSAZAH-SFHVURJKSA-N
MW449.56 g/mol
LogP3.16
Rot. Bonds6

About (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide

(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide (PubChem CID 125127002) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide
PubChem CID125127002
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H]2CCCN(c3nccn4nc5c(c34)CCCC5)C2)cc1OC
InChIInChI=1S/C25H31N5O3/c1-32-21-10-9-17(14-22(21)33-2)15-27-25(31)18-6-5-12-29(16-18)24-23-19-7-3-4-8-20(19)28-30(23)13-11-26-24/h9-11,13-14,18H,3-8,12,15-16H2,1-2H3,(H,27,31)/t18-/m0/s1
InChIKeyKEHKXJQLYSAZAH-SFHVURJKSA-N
XLogP3.16
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-ethoxyphenyl)methyl]-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide
CID 91890429
(3R)-N-propyl-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide
CID 125127332
(3R)-N-(cyclopropylmethyl)-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide
CID 125127085
(3R)-N-butyl-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide
CID 125128650
(3S)-N-[(2,4-difluorophenyl)methyl]-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide
CID 125127465
1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 91890436
N-phenyl-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide
CID 91890404
N-[(3,4-dimethoxyphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 50834443
(3S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide
CID 125129193
(3S)-N-(2-fluorophenyl)-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide
CID 125127509
N-[(3-methoxy-4-methylphenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 51091928
1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 50796512

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide (CID 125127002) is (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide is COc1ccc(CNC(=O)[C@H]2CCCN(c3nccn4nc5c(c34)CCCC5)C2)cc1OC.
What is the InChIKey of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide?
The InChIKey is KEHKXJQLYSAZAH-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-32-21-10-9-17(14-22(21)33-2)15-27-25(31)18-6-5-12-29(16-18)24-23-19-7-3-4-8-20(19)28-30(23)13-11-26-24/h9-11,13-14,18H,3-8,12,15-16H2,1-2H3,(H,27,31)/t18-/m0/s1.
What are the key properties of (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide?
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide is sourced from PubChem (CID 125127002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).