(5aS,9aR)-4-methyl-7-[(1-methylindol-3-yl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione

C19H24N4O2 — CID 146070032

IUPAC(5aS,9aR)-4-methyl-7-[(1-methylindol-3-yl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione
SMILESCN1CC(=O)N[C@@H]2CCN(Cc3cn(C)c4ccccc34)C[C@@H]2C1=O
InChIInChI=1S/C19H24N4O2/c1-21-9-13(14-5-3-4-6-17(14)21)10-23-8-7-16-15(11-23)19(25)22(2)12-18(24)20-16/h3-6,9,15-16H,7-8,10-12H2,1-2H3,(H,20,24)/t15-,16+/m0/s1
InChIKeyLVRKXFAEYMISCY-JKSUJKDBSA-N
MW340.43 g/mol
LogP0.96
Rot. Bonds2

About (5aS,9aR)-4-methyl-7-[(1-methylindol-3-yl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione

(5aS,9aR)-4-methyl-7-[(1-methylindol-3-yl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione (PubChem CID 146070032) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (5aS,9aR)-4-methyl-7-[(1-methylindol-3-yl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione.

Molecular Properties

Compound Name(5aS,9aR)-4-methyl-7-[(1-methylindol-3-yl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione
PubChem CID146070032
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name(5aS,9aR)-4-methyl-7-[(1-methylindol-3-yl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione
SMILESCN1CC(=O)N[C@@H]2CCN(Cc3cn(C)c4ccccc34)C[C@@H]2C1=O
InChIInChI=1S/C19H24N4O2/c1-21-9-13(14-5-3-4-6-17(14)21)10-23-8-7-16-15(11-23)19(25)22(2)12-18(24)20-16/h3-6,9,15-16H,7-8,10-12H2,1-2H3,(H,20,24)/t15-,16+/m0/s1
InChIKeyLVRKXFAEYMISCY-JKSUJKDBSA-N
XLogP0.96
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5aS,9aR)-4-methyl-7-[(1-methylindol-3-yl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione 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

(5aS,9aR)-7-[(4-bromophenyl)methyl]-4-methyl-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070011
(5aS,9aR)-4-methyl-7-[(3-methylphenyl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146069994
1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-amine
CID 55030033
(4aR,7aS)-6-[(1-methylindol-3-yl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774958
1-methyl-3-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]indole
CID 162743380
N-methyl-1-[1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]methanamine
CID 63263270
(1S,11R)-9-methyl-2-[(1-methylindol-3-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199415
1-[1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]ethanamine
CID 63597240
N-[[1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]methyl]ethanamine
CID 80550532
4-[(1-methylindol-3-yl)methyl]morpholine
CID 15496284
(5aS,9aR)-1-methyl-7-[(1-propan-2-ylindol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070070
N,N-dimethyl-3-[(3S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812584

Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-4-methyl-7-[(1-methylindol-3-yl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione?
The IUPAC name of (5aS,9aR)-4-methyl-7-[(1-methylindol-3-yl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione (CID 146070032) is (5aS,9aR)-4-methyl-7-[(1-methylindol-3-yl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione.
What is the SMILES notation for (5aS,9aR)-4-methyl-7-[(1-methylindol-3-yl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione?
The canonical SMILES for (5aS,9aR)-4-methyl-7-[(1-methylindol-3-yl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione is CN1CC(=O)N[C@@H]2CCN(Cc3cn(C)c4ccccc34)C[C@@H]2C1=O.
What is the InChIKey of (5aS,9aR)-4-methyl-7-[(1-methylindol-3-yl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione?
The InChIKey is LVRKXFAEYMISCY-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-21-9-13(14-5-3-4-6-17(14)21)10-23-8-7-16-15(11-23)19(25)22(2)12-18(24)20-16/h3-6,9,15-16H,7-8,10-12H2,1-2H3,(H,20,24)/t15-,16+/m0/s1.
What are the key properties of (5aS,9aR)-4-methyl-7-[(1-methylindol-3-yl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione?
(5aS,9aR)-4-methyl-7-[(1-methylindol-3-yl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione has a molecular weight of 340.43 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-4-methyl-7-[(1-methylindol-3-yl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione is sourced from PubChem (CID 146070032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).