(8R,9aS)-8-amino-2-[(3R)-1-(3,4-dichlorophenyl)sulfonylpiperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid

C28H36Cl2N4O5S — CID 166630018

IUPAC(8R,9aS)-8-amino-2-[(3R)-1-(3,4-dichlorophenyl)sulfonylpiperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid
SMILESN[C@@H]1C[C@H]2C(=O)N([C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)C3)CCC(CCc3ccccc3)N2C1.O=CO
InChIInChI=1S/C27H34Cl2N4O3S.CH2O2/c28-24-11-10-23(16-25(24)29)37(35,36)31-13-4-7-22(18-31)32-14-12-21(9-8-19-5-2-1-3-6-19)33-17-20(30)15-26(33)27(32)34;2-1-3/h1-3,5-6,10-11,16,20-22,26H,4,7-9,12-15,17-18,30H2;1H,(H,2,3)/t20-,21?,22-,26+;/m1./s1
InChIKeyOEEAHNUOPVHSNN-RBTPMMPQSA-N
MW611.59 g/mol
LogP3.48
Rot. Bonds6

About (8R,9aS)-8-amino-2-[(3R)-1-(3,4-dichlorophenyl)sulfonylpiperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid

(8R,9aS)-8-amino-2-[(3R)-1-(3,4-dichlorophenyl)sulfonylpiperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid (PubChem CID 166630018) has the molecular formula C28H36Cl2N4O5S and a molecular weight of 611.59 g/mol. Its IUPAC name is (8R,9aS)-8-amino-2-[(3R)-1-(3,4-dichlorophenyl)sulfonylpiperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid.

Molecular Properties

Compound Name(8R,9aS)-8-amino-2-[(3R)-1-(3,4-dichlorophenyl)sulfonylpiperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid
PubChem CID166630018
Molecular FormulaC28H36Cl2N4O5S
Molecular Weight611.59 g/mol
Exact Mass610.18
IUPAC Name(8R,9aS)-8-amino-2-[(3R)-1-(3,4-dichlorophenyl)sulfonylpiperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid
SMILESN[C@@H]1C[C@H]2C(=O)N([C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)C3)CCC(CCc3ccccc3)N2C1.O=CO
InChIInChI=1S/C27H34Cl2N4O3S.CH2O2/c28-24-11-10-23(16-25(24)29)37(35,36)31-13-4-7-22(18-31)32-14-12-21(9-8-19-5-2-1-3-6-19)33-17-20(30)15-26(33)27(32)34;2-1-3/h1-3,5-6,10-11,16,20-22,26H,4,7-9,12-15,17-18,30H2;1H,(H,2,3)/t20-,21?,22-,26+;/m1./s1
InChIKeyOEEAHNUOPVHSNN-RBTPMMPQSA-N
XLogP3.48
TPSA124.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.59
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (8R,9aS)-8-amino-2-[(3R)-1-(3,4-dichlorophenyl)sulfonylpiperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11306098, Example 39
CID 155185750
US11583538, Example 81
CID 155205855
US11583538, Example 83
CID 155768119
US11583538, Example 101
CID 156035085
US11306098, Example 40
CID 164607405
methyl (4R)-4-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(3,4-dichlorophenyl)sulfonylamino]-5-oxopentanoate;hydrochloride
CID 166626490
N-[(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-methylpentyl]-3,4-dichlorobenzenesulfonamide;hydrochloride
CID 166628413
(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-N-(3,4-dichlorophenyl)sulfonyl-4-methylpentanamide;hydrochloride
CID 166629129
(8R,9aS)-8-amino-2-[(3S)-1-(3,4-dichlorophenyl)sulfonylpiperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid
CID 166630859
US11583538, Example 86
CID 155768107
(8R,9aS)-8-amino-2-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid
CID 166631797
N-[(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]pentyl]-3,4-dichlorobenzenesulfonamide
CID 155185742

Frequently Asked Questions

What is the IUPAC name of (8R,9aS)-8-amino-2-[(3R)-1-(3,4-dichlorophenyl)sulfonylpiperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid?
The IUPAC name of (8R,9aS)-8-amino-2-[(3R)-1-(3,4-dichlorophenyl)sulfonylpiperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid (CID 166630018) is (8R,9aS)-8-amino-2-[(3R)-1-(3,4-dichlorophenyl)sulfonylpiperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid.
What is the SMILES notation for (8R,9aS)-8-amino-2-[(3R)-1-(3,4-dichlorophenyl)sulfonylpiperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid?
The canonical SMILES for (8R,9aS)-8-amino-2-[(3R)-1-(3,4-dichlorophenyl)sulfonylpiperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid is N[C@@H]1C[C@H]2C(=O)N([C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)C3)CCC(CCc3ccccc3)N2C1.O=CO.
What is the InChIKey of (8R,9aS)-8-amino-2-[(3R)-1-(3,4-dichlorophenyl)sulfonylpiperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid?
The InChIKey is OEEAHNUOPVHSNN-RBTPMMPQSA-N. The full InChI is InChI=1S/C27H34Cl2N4O3S.CH2O2/c28-24-11-10-23(16-25(24)29)37(35,36)31-13-4-7-22(18-31)32-14-12-21(9-8-19-5-2-1-3-6-19)33-17-20(30)15-26(33)27(32)34;2-1-3/h1-3,5-6,10-11,16,20-22,26H,4,7-9,12-15,17-18,30H2;1H,(H,2,3)/t20-,21?,22-,26+;/m1./s1.
What are the key properties of (8R,9aS)-8-amino-2-[(3R)-1-(3,4-dichlorophenyl)sulfonylpiperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid?
(8R,9aS)-8-amino-2-[(3R)-1-(3,4-dichlorophenyl)sulfonylpiperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid has a molecular weight of 611.59 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9aS)-8-amino-2-[(3R)-1-(3,4-dichlorophenyl)sulfonylpiperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid is sourced from PubChem (CID 166630018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).