(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

C27H34Cl2N4O3S — CID 155768107

IUPAC(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
SMILESN[C@@H]1C[C@H]2C(=O)N([C@H]3CCCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)C3)CCC(CCc3ccccc3)N2C1
InChIInChI=1S/C27H34Cl2N4O3S/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/h1-3,5-6,10-11,16,20-22,26H,4,7-9,12-15,17-18,30H2/t20-,21?,22+,26+/m1/s1
InChIKeyKGQWNAZMFMJGPE-UABPJIRKSA-N
MW565.57 g/mol
LogP3.78
Rot. Bonds6

About (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

(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 (PubChem CID 155768107) has the molecular formula C27H34Cl2N4O3S and a molecular weight of 565.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155768107
Molecular FormulaC27H34Cl2N4O3S
Molecular Weight565.57 g/mol
Exact Mass564.17
IUPAC Name(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
SMILESN[C@@H]1C[C@H]2C(=O)N([C@H]3CCCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)C3)CCC(CCc3ccccc3)N2C1
InChIInChI=1S/C27H34Cl2N4O3S/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/h1-3,5-6,10-11,16,20-22,26H,4,7-9,12-15,17-18,30H2/t20-,21?,22+,26+/m1/s1
InChIKeyKGQWNAZMFMJGPE-UABPJIRKSA-N
XLogP3.78
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.57
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 155768107) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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.
What is the InChIKey of (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?
The InChIKey is KGQWNAZMFMJGPE-UABPJIRKSA-N. The full InChI is InChI=1S/C27H34Cl2N4O3S/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/h1-3,5-6,10-11,16,20-22,26H,4,7-9,12-15,17-18,30H2/t20-,21?,22+,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 565.57 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 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-dichlorophenyl)sulfonylpiperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 155768107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).