(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

C27H36N4O3S — CID 155768078

IUPAC(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
SMILESN[C@@H]1C[C@H]2C(=O)N([C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)CCC(CCc3ccccc3)N2C1
InChIInChI=1S/C27H36N4O3S/c28-22-18-26-27(32)30(17-15-23(31(26)19-22)14-13-21-8-3-1-4-9-21)24-10-7-16-29(20-24)35(33,34)25-11-5-2-6-12-25/h1-6,8-9,11-12,22-24,26H,7,10,13-20,28H2/t22-,23?,24-,26+/m1/s1
InChIKeyVYYWBGYBMDVENV-BBTRSQCDSA-N
MW496.68 g/mol
LogP2.47
Rot. Bonds6

About (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

(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 (PubChem CID 155768078) has the molecular formula C27H36N4O3S and a molecular weight of 496.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155768078
Molecular FormulaC27H36N4O3S
Molecular Weight496.68 g/mol
Exact Mass496.25
IUPAC Name(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
SMILESN[C@@H]1C[C@H]2C(=O)N([C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)CCC(CCc3ccccc3)N2C1
InChIInChI=1S/C27H36N4O3S/c28-22-18-26-27(32)30(17-15-23(31(26)19-22)14-13-21-8-3-1-4-9-21)24-10-7-16-29(20-24)35(33,34)25-11-5-2-6-12-25/h1-6,8-9,11-12,22-24,26H,7,10,13-20,28H2/t22-,23?,24-,26+/m1/s1
InChIKeyVYYWBGYBMDVENV-BBTRSQCDSA-N
XLogP2.47
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 24b
CID 44237058
[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(2,5-difluorophenyl)phenyl]sulfonylpiperidin-2-yl]methanone
CID 44570763
1-({1-[(4-methylphenyl)sulfonyl]piperidin-4-yl}carbonyl)-D-prolyl-L-leucylglycinamide
CID 16396689
1-Benzenesulfonyl-piperidine-2-carboxylic acid (3-phenyl-propyl)-amide
CID 44281103
(3-Aminopyrrolidin-1-yl)-[1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone
CID 44570761
[(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone
CID 44570920
[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-phenylphenyl)sulfonylpiperidin-2-yl]methanone
CID 44570921
1-(benzenesulfonyl)-N-(1-phenyl-2-pyrrolidin-1-ylethyl)piperidine-2-carboxamide
CID 45488219
US11306098, Example 35
CID 155185753
US11583538, Example 83
CID 155768119
(S)-N-isobutyl-1-(1-tosylpiperidine-4-carbonyl)pyrrolidine-2-carboxamide
CID 7006952
N-(2-phenylethyl)-1-(phenylsulfonyl)prolinamide
CID 4921127

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 155768078) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@@H]1C[C@H]2C(=O)N([C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)CCC(CCc3ccccc3)N2C1.
What is the InChIKey of (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?
The InChIKey is VYYWBGYBMDVENV-BBTRSQCDSA-N. The full InChI is InChI=1S/C27H36N4O3S/c28-22-18-26-27(32)30(17-15-23(31(26)19-22)14-13-21-8-3-1-4-9-21)24-10-7-16-29(20-24)35(33,34)25-11-5-2-6-12-25/h1-6,8-9,11-12,22-24,26H,7,10,13-20,28H2/t22-,23?,24-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 496.68 g/mol, XLogP of 2.47, 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-[(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 is sourced from PubChem (CID 155768078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).