(2S,5aS,8aR)-6-cyclohexyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

C25H36N4O2 — CID 45360897

IUPAC(2S,5aS,8aR)-6-cyclohexyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCN1[C@@H](CCC(=O)N2CCc3ccccc32)CNC(=O)[C@@H]2[C@H]1CCN2C1CCCCC1
InChIInChI=1S/C25H36N4O2/c1-27-20(11-12-23(30)29-15-13-18-7-5-6-10-21(18)29)17-26-25(31)24-22(27)14-16-28(24)19-8-3-2-4-9-19/h5-7,10,19-20,22,24H,2-4,8-9,11-17H2,1H3,(H,26,31)/t20-,22+,24-/m0/s1
InChIKeyPDTSCEXZWQQWMW-FJIJXJHWSA-N
MW424.59 g/mol
LogP2.56
Rot. Bonds4

About (2S,5aS,8aR)-6-cyclohexyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

(2S,5aS,8aR)-6-cyclohexyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (PubChem CID 45360897) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is (2S,5aS,8aR)-6-cyclohexyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name(2S,5aS,8aR)-6-cyclohexyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
PubChem CID45360897
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name(2S,5aS,8aR)-6-cyclohexyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCN1[C@@H](CCC(=O)N2CCc3ccccc32)CNC(=O)[C@@H]2[C@H]1CCN2C1CCCCC1
InChIInChI=1S/C25H36N4O2/c1-27-20(11-12-23(30)29-15-13-18-7-5-6-10-21(18)29)17-26-25(31)24-22(27)14-16-28(24)19-8-3-2-4-9-19/h5-7,10,19-20,22,24H,2-4,8-9,11-17H2,1H3,(H,26,31)/t20-,22+,24-/m0/s1
InChIKeyPDTSCEXZWQQWMW-FJIJXJHWSA-N
XLogP2.56
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,5aS,8aR)-6-cyclohexyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(2S,5aS,8aS)-6-cyclohexyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-phenylpropanamide
CID 163050323
2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 75111680
methyl 1-[3-(6-cyclohexyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl)propanoyl]piperidine-4-carboxylate
CID 75111944
(2S,5aS,8aS)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-[[3-(trifluoromethoxy)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 163177769
(2S,5aS,8aR)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-methyl-6-(1-methylpiperidin-4-yl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361193
(4R,7S,8aS)-7-amino-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 45360640
4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]pyrazolidine-3,5-dione
CID 110703723
1-[(4R,7S,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-cyclopropylthiourea
CID 26762213
3-cyclohexyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 2300886
5-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 42910412
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
3-[(2S,5aS,8aR)-1,6-dimethyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-phenylpropanamide
CID 45361054

Frequently Asked Questions

What is the IUPAC name of (2S,5aS,8aR)-6-cyclohexyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of (2S,5aS,8aR)-6-cyclohexyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (CID 45360897) is (2S,5aS,8aR)-6-cyclohexyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for (2S,5aS,8aR)-6-cyclohexyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for (2S,5aS,8aR)-6-cyclohexyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is CN1[C@@H](CCC(=O)N2CCc3ccccc32)CNC(=O)[C@@H]2[C@H]1CCN2C1CCCCC1.
What is the InChIKey of (2S,5aS,8aR)-6-cyclohexyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is PDTSCEXZWQQWMW-FJIJXJHWSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-27-20(11-12-23(30)29-15-13-18-7-5-6-10-21(18)29)17-26-25(31)24-22(27)14-16-28(24)19-8-3-2-4-9-19/h5-7,10,19-20,22,24H,2-4,8-9,11-17H2,1H3,(H,26,31)/t20-,22+,24-/m0/s1.
What are the key properties of (2S,5aS,8aR)-6-cyclohexyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
(2S,5aS,8aR)-6-cyclohexyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 424.59 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5aS,8aR)-6-cyclohexyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 45360897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).