(3S)-2-[(2-methoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-7,8,9,10-tetrahydro-4H-pyrazino[1,2-b]indazole-3-carboxamide

C28H32N4O3 — CID 92715850

IUPAC(3S)-2-[(2-methoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-7,8,9,10-tetrahydro-4H-pyrazino[1,2-b]indazole-3-carboxamide
SMILESCOc1ccccc1CN1C(=O)c2c3c(nn2C[C@@]1(C)C(=O)NCc1ccc(C)cc1)CCCC3
InChIInChI=1S/C28H32N4O3/c1-19-12-14-20(15-13-19)16-29-27(34)28(2)18-32-25(22-9-5-6-10-23(22)30-32)26(33)31(28)17-21-8-4-7-11-24(21)35-3/h4,7-8,11-15H,5-6,9-10,16-18H2,1-3H3,(H,29,34)/t28-/m0/s1
InChIKeyLVRDBBPVAUCUQF-NDEPHWFRSA-N
MW472.59 g/mol
LogP3.81
Rot. Bonds6

About (3S)-2-[(2-methoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-7,8,9,10-tetrahydro-4H-pyrazino[1,2-b]indazole-3-carboxamide

(3S)-2-[(2-methoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-7,8,9,10-tetrahydro-4H-pyrazino[1,2-b]indazole-3-carboxamide (PubChem CID 92715850) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is (3S)-2-[(2-methoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-7,8,9,10-tetrahydro-4H-pyrazino[1,2-b]indazole-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2-methoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-7,8,9,10-tetrahydro-4H-pyrazino[1,2-b]indazole-3-carboxamide
PubChem CID92715850
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name(3S)-2-[(2-methoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-7,8,9,10-tetrahydro-4H-pyrazino[1,2-b]indazole-3-carboxamide
SMILESCOc1ccccc1CN1C(=O)c2c3c(nn2C[C@@]1(C)C(=O)NCc1ccc(C)cc1)CCCC3
InChIInChI=1S/C28H32N4O3/c1-19-12-14-20(15-13-19)16-29-27(34)28(2)18-32-25(22-9-5-6-10-23(22)30-32)26(33)31(28)17-21-8-4-7-11-24(21)35-3/h4,7-8,11-15H,5-6,9-10,16-18H2,1-3H3,(H,29,34)/t28-/m0/s1
InChIKeyLVRDBBPVAUCUQF-NDEPHWFRSA-N
XLogP3.81
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-N-benzyl-2-tert-butyl-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92740959
N-benzyl-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-2-phenyl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 46272682
methyl (6R)-7-[(2-ethoxyphenyl)methyl]-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 92891950
(3S)-N-benzyl-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740878
(6R)-2-N-[2-(2-methoxyphenyl)ethyl]-5,6-dimethyl-6-N-[(4-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92744174
6-N-benzyl-2-N-[(2-methoxyphenyl)methyl]-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 46278898
2-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-6-methyl-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 46272720
(6R)-N-benzyl-5-[(2,5-dimethoxyphenyl)methyl]-6-methyl-4-oxo-2-phenyl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92739125
methyl (6S)-7-[(4-fluorophenyl)methyl]-6-[(2-methoxyphenyl)methylcarbamoyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 92891855
(6S)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-2-phenyl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92739195
ethyl 5-[(2-fluorophenyl)methyl]-6-[(2-methoxyphenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 46279279
ethyl (6S)-5-[(2-fluorophenyl)methyl]-6-[(2-methoxyphenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92745164

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2-methoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-7,8,9,10-tetrahydro-4H-pyrazino[1,2-b]indazole-3-carboxamide?
The IUPAC name of (3S)-2-[(2-methoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-7,8,9,10-tetrahydro-4H-pyrazino[1,2-b]indazole-3-carboxamide (CID 92715850) is (3S)-2-[(2-methoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-7,8,9,10-tetrahydro-4H-pyrazino[1,2-b]indazole-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2-methoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-7,8,9,10-tetrahydro-4H-pyrazino[1,2-b]indazole-3-carboxamide?
The canonical SMILES for (3S)-2-[(2-methoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-7,8,9,10-tetrahydro-4H-pyrazino[1,2-b]indazole-3-carboxamide is COc1ccccc1CN1C(=O)c2c3c(nn2C[C@@]1(C)C(=O)NCc1ccc(C)cc1)CCCC3.
What is the InChIKey of (3S)-2-[(2-methoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-7,8,9,10-tetrahydro-4H-pyrazino[1,2-b]indazole-3-carboxamide?
The InChIKey is LVRDBBPVAUCUQF-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-19-12-14-20(15-13-19)16-29-27(34)28(2)18-32-25(22-9-5-6-10-23(22)30-32)26(33)31(28)17-21-8-4-7-11-24(21)35-3/h4,7-8,11-15H,5-6,9-10,16-18H2,1-3H3,(H,29,34)/t28-/m0/s1.
What are the key properties of (3S)-2-[(2-methoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-7,8,9,10-tetrahydro-4H-pyrazino[1,2-b]indazole-3-carboxamide?
(3S)-2-[(2-methoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-7,8,9,10-tetrahydro-4H-pyrazino[1,2-b]indazole-3-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2-methoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-7,8,9,10-tetrahydro-4H-pyrazino[1,2-b]indazole-3-carboxamide is sourced from PubChem (CID 92715850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).