(4S)-4-benzhydryl-N-methoxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide

C34H35N3O6 — CID 88612455

IUPAC(4S)-4-benzhydryl-N-methoxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESCOCCN1C[C@H](C(c2ccccc2)c2ccccc2)n2cc(C(=O)N(C)OC)c(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C34H35N3O6/c1-35(42-3)33(39)27-21-37-28(29(25-15-9-5-10-16-25)26-17-11-6-12-18-26)22-36(19-20-41-2)34(40)30(37)32(31(27)38)43-23-24-13-7-4-8-14-24/h4-18,21,28-29H,19-20,22-23H2,1-3H3/t28-/m1/s1
InChIKeyILHPDOOQRZRUBW-MUUNZHRXSA-N
MW581.67 g/mol
LogP4.54
Rot. Bonds11

About (4S)-4-benzhydryl-N-methoxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide

(4S)-4-benzhydryl-N-methoxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (PubChem CID 88612455) has the molecular formula C34H35N3O6 and a molecular weight of 581.67 g/mol. Its IUPAC name is (4S)-4-benzhydryl-N-methoxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(4S)-4-benzhydryl-N-methoxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
PubChem CID88612455
Molecular FormulaC34H35N3O6
Molecular Weight581.67 g/mol
Exact Mass581.25
IUPAC Name(4S)-4-benzhydryl-N-methoxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESCOCCN1C[C@H](C(c2ccccc2)c2ccccc2)n2cc(C(=O)N(C)OC)c(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C34H35N3O6/c1-35(42-3)33(39)27-21-37-28(29(25-15-9-5-10-16-25)26-17-11-6-12-18-26)22-36(19-20-41-2)34(40)30(37)32(31(27)38)43-23-24-13-7-4-8-14-24/h4-18,21,28-29H,19-20,22-23H2,1-3H3/t28-/m1/s1
InChIKeyILHPDOOQRZRUBW-MUUNZHRXSA-N
XLogP4.54
TPSA90.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S)-4-benzhydryl-N-methoxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzhydryl-N-methoxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of (4S)-4-benzhydryl-N-methoxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (CID 88612455) is (4S)-4-benzhydryl-N-methoxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for (4S)-4-benzhydryl-N-methoxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for (4S)-4-benzhydryl-N-methoxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is COCCN1C[C@H](C(c2ccccc2)c2ccccc2)n2cc(C(=O)N(C)OC)c(=O)c(OCc3ccccc3)c2C1=O.
What is the InChIKey of (4S)-4-benzhydryl-N-methoxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The InChIKey is ILHPDOOQRZRUBW-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H35N3O6/c1-35(42-3)33(39)27-21-37-28(29(25-15-9-5-10-16-25)26-17-11-6-12-18-26)22-36(19-20-41-2)34(40)30(37)32(31(27)38)43-23-24-13-7-4-8-14-24/h4-18,21,28-29H,19-20,22-23H2,1-3H3/t28-/m1/s1.
What are the key properties of (4S)-4-benzhydryl-N-methoxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
(4S)-4-benzhydryl-N-methoxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide has a molecular weight of 581.67 g/mol, XLogP of 4.54, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzhydryl-N-methoxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 88612455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).