(8R,9aS)-8-amino-2-[(3S)-1-(3,4-dichlorobenzoyl)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

C29H36Cl2N4O4 — CID 166631986

IUPAC(8R,9aS)-8-amino-2-[(3S)-1-(3,4-dichlorobenzoyl)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
SMILESN[C@@H]1C[C@H]2C(=O)N([C@H]3CCCN(C(=O)c4ccc(Cl)c(Cl)c4)C3)CCC(CCc3ccccc3)N2C1.O=CO
InChIInChI=1S/C28H34Cl2N4O2.CH2O2/c29-24-11-9-20(15-25(24)30)27(35)32-13-4-7-23(18-32)33-14-12-22(10-8-19-5-2-1-3-6-19)34-17-21(31)16-26(34)28(33)36;2-1-3/h1-3,5-6,9,11,15,21-23,26H,4,7-8,10,12-14,16-18,31H2;1H,(H,2,3)/t21-,22?,23+,26+;/m1./s1
InChIKeyGFBRSOGNVMSGOJ-LBTKESFDSA-N
MW575.54 g/mol
LogP3.93
Rot. Bonds5

About (8R,9aS)-8-amino-2-[(3S)-1-(3,4-dichlorobenzoyl)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

(8R,9aS)-8-amino-2-[(3S)-1-(3,4-dichlorobenzoyl)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 (PubChem CID 166631986) has the molecular formula C29H36Cl2N4O4 and a molecular weight of 575.54 g/mol. Its IUPAC name is (8R,9aS)-8-amino-2-[(3S)-1-(3,4-dichlorobenzoyl)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.

Molecular Properties

Compound Name(8R,9aS)-8-amino-2-[(3S)-1-(3,4-dichlorobenzoyl)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
PubChem CID166631986
Molecular FormulaC29H36Cl2N4O4
Molecular Weight575.54 g/mol
Exact Mass574.21
IUPAC Name(8R,9aS)-8-amino-2-[(3S)-1-(3,4-dichlorobenzoyl)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
SMILESN[C@@H]1C[C@H]2C(=O)N([C@H]3CCCN(C(=O)c4ccc(Cl)c(Cl)c4)C3)CCC(CCc3ccccc3)N2C1.O=CO
InChIInChI=1S/C28H34Cl2N4O2.CH2O2/c29-24-11-9-20(15-25(24)30)27(35)32-13-4-7-23(18-32)33-14-12-22(10-8-19-5-2-1-3-6-19)34-17-21(31)16-26(34)28(33)36;2-1-3/h1-3,5-6,9,11,15,21-23,26H,4,7-8,10,12-14,16-18,31H2;1H,(H,2,3)/t21-,22?,23+,26+;/m1./s1
InChIKeyGFBRSOGNVMSGOJ-LBTKESFDSA-N
XLogP3.93
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8R,9aS)-8-amino-2-[(3S)-1-(3,4-dichlorobenzoyl)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 with MolForge

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Related Compounds

(8R,9aS)-8-amino-2-[(3R)-1-(3,4-dichlorobenzoyl)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 166626626
(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)methyl]-3-hydroxypropanamide
CID 155164405
(3-aminopyrrolidin-1-yl)-(3,4-dichlorophenyl)methanone
CID 59657843
(2R,8aS)-2-amino-7-[(4S)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-5-(2-phenylethyl)-2,3,5,6,7,8a-hexahydro-1H-indolizin-8-one
CID 164962256
ethyl (4R)-4-[(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-[(3R)-3-(3,4-dichlorophenyl)morpholin-4-yl]-5-oxopentanoate
CID 163240881
(3,4-dichlorophenyl)-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]methanone
CID 110658142
ethyl (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]-7-(5,6-dichloro-2-pyridinyl)-5-oxoheptanoate
CID 159154531
(3,4-dichlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43390830
(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-[(2,4-dichlorophenyl)methyl]-4-methylpentanamide;hydrochloride
CID 166625252
(8S,9aS)-2-[(4R)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-8-(2-oxopropyl)-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
CID 159300670
(8R,9aS)-2-[(3R)-1-amino-6-(3,4-dichlorophenyl)-4-oxohexan-3-yl]-8-methyl-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
CID 159405650
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 114801684

Frequently Asked Questions

What is the IUPAC name of (8R,9aS)-8-amino-2-[(3S)-1-(3,4-dichlorobenzoyl)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?
The IUPAC name of (8R,9aS)-8-amino-2-[(3S)-1-(3,4-dichlorobenzoyl)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 166631986) is (8R,9aS)-8-amino-2-[(3S)-1-(3,4-dichlorobenzoyl)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.
What is the SMILES notation for (8R,9aS)-8-amino-2-[(3S)-1-(3,4-dichlorobenzoyl)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?
The canonical SMILES for (8R,9aS)-8-amino-2-[(3S)-1-(3,4-dichlorobenzoyl)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 is N[C@@H]1C[C@H]2C(=O)N([C@H]3CCCN(C(=O)c4ccc(Cl)c(Cl)c4)C3)CCC(CCc3ccccc3)N2C1.O=CO.
What is the InChIKey of (8R,9aS)-8-amino-2-[(3S)-1-(3,4-dichlorobenzoyl)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?
The InChIKey is GFBRSOGNVMSGOJ-LBTKESFDSA-N. The full InChI is InChI=1S/C28H34Cl2N4O2.CH2O2/c29-24-11-9-20(15-25(24)30)27(35)32-13-4-7-23(18-32)33-14-12-22(10-8-19-5-2-1-3-6-19)34-17-21(31)16-26(34)28(33)36;2-1-3/h1-3,5-6,9,11,15,21-23,26H,4,7-8,10,12-14,16-18,31H2;1H,(H,2,3)/t21-,22?,23+,26+;/m1./s1.
What are the key properties of (8R,9aS)-8-amino-2-[(3S)-1-(3,4-dichlorobenzoyl)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?
(8R,9aS)-8-amino-2-[(3S)-1-(3,4-dichlorobenzoyl)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 has a molecular weight of 575.54 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9aS)-8-amino-2-[(3S)-1-(3,4-dichlorobenzoyl)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 is sourced from PubChem (CID 166631986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).