(4aS)-3-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

C30H31N5O3 — CID 101493997

IUPAC(4aS)-3-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccccc2C(=O)N2CCN(C(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3)C[C@@H]12
InChIInChI=1S/C30H31N5O3/c36-28-26-21-34(19-20-35(26)29(37)24-13-7-8-14-25(24)31-28)27(22-9-3-1-4-10-22)30(38)33-17-15-32(16-18-33)23-11-5-2-6-12-23/h1-14,26-27H,15-21H2,(H,31,36)/t26-,27?/m0/s1
InChIKeyWTADPNJSVLJGDN-QBHOUYDASA-N
MW509.61 g/mol
LogP2.86
Rot. Bonds4

About (4aS)-3-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

(4aS)-3-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 101493997) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is (4aS)-3-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name(4aS)-3-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID101493997
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC Name(4aS)-3-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccccc2C(=O)N2CCN(C(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3)C[C@@H]12
InChIInChI=1S/C30H31N5O3/c36-28-26-21-34(19-20-35(26)29(37)24-13-7-8-14-25(24)31-28)27(22-9-3-1-4-10-22)30(38)33-17-15-32(16-18-33)23-11-5-2-6-12-23/h1-14,26-27H,15-21H2,(H,31,36)/t26-,27?/m0/s1
InChIKeyWTADPNJSVLJGDN-QBHOUYDASA-N
XLogP2.86
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7S,9aR)-7-methyl-2-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 102166786
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
(7S,9aR)-7-methyl-2-(2-morpholin-4-yl-2-oxo-1-phenylethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 102166787
2-[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid
CID 7135480
[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
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
3-(2-hydroxy-2-phenylacetyl)-9-thiophen-2-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3765286
(4aS)-3-[(2S)-2-hydroxypropanoyl]-9-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7662311
8-chloro-5,11-dioxo-N-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 3856654
2-[3-(methylamino)piperidin-1-yl]-2-phenyl-1-piperidin-1-ylethanone
CID 119918296
(4aS)-5,11-dioxo-N,9-diphenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 11911549
(3R)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 51829815

Frequently Asked Questions

What is the IUPAC name of (4aS)-3-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of (4aS)-3-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 101493997) is (4aS)-3-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for (4aS)-3-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for (4aS)-3-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is O=C1Nc2ccccc2C(=O)N2CCN(C(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3)C[C@@H]12.
What is the InChIKey of (4aS)-3-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is WTADPNJSVLJGDN-QBHOUYDASA-N. The full InChI is InChI=1S/C30H31N5O3/c36-28-26-21-34(19-20-35(26)29(37)24-13-7-8-14-25(24)31-28)27(22-9-3-1-4-10-22)30(38)33-17-15-32(16-18-33)23-11-5-2-6-12-23/h1-14,26-27H,15-21H2,(H,31,36)/t26-,27?/m0/s1.
What are the key properties of (4aS)-3-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
(4aS)-3-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 509.61 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-3-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 101493997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).