methyl N-[(4S)-4-benzhydryl-2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]carbamate

C33H33N3O6 — CID 70368544

IUPACmethyl N-[(4S)-4-benzhydryl-2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]carbamate
SMILESCOCCN1C[C@H](C(c2ccccc2)c2ccccc2)n2cc(NC(=O)OC)c(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C33H33N3O6/c1-40-19-18-35-21-27(28(24-14-8-4-9-15-24)25-16-10-5-11-17-25)36-20-26(34-33(39)41-2)30(37)31(29(36)32(35)38)42-22-23-12-6-3-7-13-23/h3-17,20,27-28H,18-19,21-22H2,1-2H3,(H,34,39)/t27-/m1/s1
InChIKeyUZQYSENTZUCTAD-HHHXNRCGSA-N
MW567.64 g/mol
LogP5.08
Rot. Bonds10

About methyl N-[(4S)-4-benzhydryl-2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]carbamate

methyl N-[(4S)-4-benzhydryl-2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]carbamate (PubChem CID 70368544) has the molecular formula C33H33N3O6 and a molecular weight of 567.64 g/mol. Its IUPAC name is methyl N-[(4S)-4-benzhydryl-2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4S)-4-benzhydryl-2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]carbamate
PubChem CID70368544
Molecular FormulaC33H33N3O6
Molecular Weight567.64 g/mol
Exact Mass567.24
IUPAC Namemethyl N-[(4S)-4-benzhydryl-2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]carbamate
SMILESCOCCN1C[C@H](C(c2ccccc2)c2ccccc2)n2cc(NC(=O)OC)c(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C33H33N3O6/c1-40-19-18-35-21-27(28(24-14-8-4-9-15-24)25-16-10-5-11-17-25)36-20-26(34-33(39)41-2)30(37)31(29(36)32(35)38)42-22-23-12-6-3-7-13-23/h3-17,20,27-28H,18-19,21-22H2,1-2H3,(H,34,39)/t27-/m1/s1
InChIKeyUZQYSENTZUCTAD-HHHXNRCGSA-N
XLogP5.08
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S)-4-benzhydryl-2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]carbamate?
The IUPAC name of methyl N-[(4S)-4-benzhydryl-2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]carbamate (CID 70368544) is methyl N-[(4S)-4-benzhydryl-2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]carbamate.
What is the SMILES notation for methyl N-[(4S)-4-benzhydryl-2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]carbamate?
The canonical SMILES for methyl N-[(4S)-4-benzhydryl-2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]carbamate is COCCN1C[C@H](C(c2ccccc2)c2ccccc2)n2cc(NC(=O)OC)c(=O)c(OCc3ccccc3)c2C1=O.
What is the InChIKey of methyl N-[(4S)-4-benzhydryl-2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]carbamate?
The InChIKey is UZQYSENTZUCTAD-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H33N3O6/c1-40-19-18-35-21-27(28(24-14-8-4-9-15-24)25-16-10-5-11-17-25)36-20-26(34-33(39)41-2)30(37)31(29(36)32(35)38)42-22-23-12-6-3-7-13-23/h3-17,20,27-28H,18-19,21-22H2,1-2H3,(H,34,39)/t27-/m1/s1.
What are the key properties of methyl N-[(4S)-4-benzhydryl-2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]carbamate?
methyl N-[(4S)-4-benzhydryl-2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]carbamate has a molecular weight of 567.64 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4S)-4-benzhydryl-2-(2-methoxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]carbamate is sourced from PubChem (CID 70368544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).