2-amino-1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C25H27N5O4 — CID 41080987

IUPAC2-amino-1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOc1ccc(Cn2c(N)c(C(=O)NC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc1OC
InChIInChI=1S/C25H27N5O4/c1-32-19-10-9-15(12-20(19)33-2)14-30-23(26)21(25(31)27-13-16-6-5-11-34-16)22-24(30)29-18-8-4-3-7-17(18)28-22/h3-4,7-10,12,16H,5-6,11,13-14,26H2,1-2H3,(H,27,31)/t16-/m0/s1
InChIKeyDVEUUCVGSJHVQP-INIZCTEOSA-N
MW461.52 g/mol
LogP3.14
Rot. Bonds7

About 2-amino-1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 41080987) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-amino-1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID41080987
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name2-amino-1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOc1ccc(Cn2c(N)c(C(=O)NC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc1OC
InChIInChI=1S/C25H27N5O4/c1-32-19-10-9-15(12-20(19)33-2)14-30-23(26)21(25(31)27-13-16-6-5-11-34-16)22-24(30)29-18-8-4-3-7-17(18)28-22/h3-4,7-10,12,16H,5-6,11,13-14,26H2,1-2H3,(H,27,31)/t16-/m0/s1
InChIKeyDVEUUCVGSJHVQP-INIZCTEOSA-N
XLogP3.14
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-1-(2-methoxyethyl)-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 661682
2-amino-N,1-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1398575
2-amino-1-[(3-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3793845
[(2S)-oxolan-2-yl]methyl 2-amino-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2032466
4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045599
2-amino-N-(3-methylbutyl)-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 662361
2-amino-1-[(3-methylphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3793229
2-amino-1-(4-octoxyphenyl)-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4681429
2-amino-1-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3603688
2-[(3,4-dimethoxyphenyl)methylamino]-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109300914
2-amino-1-[(4-chlorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3812375
3-(3,4-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 30392326

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 41080987) is 2-amino-1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is COc1ccc(Cn2c(N)c(C(=O)NC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc1OC.
What is the InChIKey of 2-amino-1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is DVEUUCVGSJHVQP-INIZCTEOSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-32-19-10-9-15(12-20(19)33-2)14-30-23(26)21(25(31)27-13-16-6-5-11-34-16)22-24(30)29-18-8-4-3-7-17(18)28-22/h3-4,7-10,12,16H,5-6,11,13-14,26H2,1-2H3,(H,27,31)/t16-/m0/s1.
What are the key properties of 2-amino-1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 41080987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).