2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide

C28H28N4O4 — CID 101493998

IUPAC2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide
SMILESCOc1ccc(CNC(=O)C(c2ccccc2)N2CCN3C(=O)c4ccccc4NC(=O)[C@@H]3C2)cc1
InChIInChI=1S/C28H28N4O4/c1-36-21-13-11-19(12-14-21)17-29-27(34)25(20-7-3-2-4-8-20)31-15-16-32-24(18-31)26(33)30-23-10-6-5-9-22(23)28(32)35/h2-14,24-25H,15-18H2,1H3,(H,29,34)(H,30,33)/t24-,25?/m0/s1
InChIKeyBHDCCTARJRXRPS-SKCDSABHSA-N
MW484.56 g/mol
LogP2.83
Rot. Bonds6

About 2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide

2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide (PubChem CID 101493998) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide
PubChem CID101493998
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide
SMILESCOc1ccc(CNC(=O)C(c2ccccc2)N2CCN3C(=O)c4ccccc4NC(=O)[C@@H]3C2)cc1
InChIInChI=1S/C28H28N4O4/c1-36-21-13-11-19(12-14-21)17-29-27(34)25(20-7-3-2-4-8-20)31-15-16-32-24(18-31)26(33)30-23-10-6-5-9-22(23)28(32)35/h2-14,24-25H,15-18H2,1H3,(H,29,34)(H,30,33)/t24-,25?/m0/s1
InChIKeyBHDCCTARJRXRPS-SKCDSABHSA-N
XLogP2.83
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide with MolForge

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Related Compounds

[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]-methylazanium
CID 7142453
(2R)-N-[(4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)propanamide
CID 40680683
(2S)-N-[(4-methoxyphenyl)methyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]propanamide
CID 95308982
[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]azanium
CID 11884293
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 6543556
N-[(4-methoxyphenyl)methyl]-2-phenoxy-2-phenylacetamide
CID 46484867
N-benzyl-2-[(4-methoxyphenyl)methylamino]-2-phenylacetamide
CID 68961679
N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 2897100
5-[9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-5-oxopentanoic acid
CID 3770151
2-[2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetate
CID 7135459
N-[(4-methoxyphenyl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 7481010
(2S)-N-(ethylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylacetamide
CID 9130513

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide?
The IUPAC name of 2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide (CID 101493998) is 2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide.
What is the SMILES notation for 2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide?
The canonical SMILES for 2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide is COc1ccc(CNC(=O)C(c2ccccc2)N2CCN3C(=O)c4ccccc4NC(=O)[C@@H]3C2)cc1.
What is the InChIKey of 2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide?
The InChIKey is BHDCCTARJRXRPS-SKCDSABHSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-36-21-13-11-19(12-14-21)17-29-27(34)25(20-7-3-2-4-8-20)31-15-16-32-24(18-31)26(33)30-23-10-6-5-9-22(23)28(32)35/h2-14,24-25H,15-18H2,1H3,(H,29,34)(H,30,33)/t24-,25?/m0/s1.
What are the key properties of 2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide?
2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide has a molecular weight of 484.56 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide is sourced from PubChem (CID 101493998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).