(5aS,9aR)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione

C22H30N6O2 — CID 170912027

IUPAC(5aS,9aR)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
SMILESCCn1cc(CN2CC[C@@H]3[C@H](C2)C(=O)N(Cc2cccnc2)CC(=O)N3C)c(C)n1
InChIInChI=1S/C22H30N6O2/c1-4-28-13-18(16(2)24-28)12-26-9-7-20-19(14-26)22(30)27(15-21(29)25(20)3)11-17-6-5-8-23-10-17/h5-6,8,10,13,19-20H,4,7,9,11-12,14-15H2,1-3H3/t19-,20+/m0/s1
InChIKeyNOOQCYFAAMMISY-VQTJNVASSA-N
MW410.52 g/mol
LogP1.30
Rot. Bonds5

About (5aS,9aR)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione

(5aS,9aR)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione (PubChem CID 170912027) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (5aS,9aR)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione.

Molecular Properties

Compound Name(5aS,9aR)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
PubChem CID170912027
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name(5aS,9aR)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
SMILESCCn1cc(CN2CC[C@@H]3[C@H](C2)C(=O)N(Cc2cccnc2)CC(=O)N3C)c(C)n1
InChIInChI=1S/C22H30N6O2/c1-4-28-13-18(16(2)24-28)12-26-9-7-20-19(14-26)22(30)27(15-21(29)25(20)3)11-17-6-5-8-23-10-17/h5-6,8,10,13,19-20H,4,7,9,11-12,14-15H2,1-3H3/t19-,20+/m0/s1
InChIKeyNOOQCYFAAMMISY-VQTJNVASSA-N
XLogP1.30
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5aS,9aR)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[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-[(2,5-dimethylphenyl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070082
(5aS,9aR)-7-(furan-3-ylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070067
(5aS,9aR)-1-methyl-7-[(4-propan-2-ylphenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070069
(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
(5aS,9aR)-7-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070076
3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
CID 110261906
(6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26136814
(5aR,9aR)-8-(furan-3-ylmethyl)-4-(pyridin-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 97419322
3-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]pyridine
CID 91916522
(3aS,6aR)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124813138
2-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131679928
2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131697594

Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione?
The IUPAC name of (5aS,9aR)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione (CID 170912027) is (5aS,9aR)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione.
What is the SMILES notation for (5aS,9aR)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione?
The canonical SMILES for (5aS,9aR)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione is CCn1cc(CN2CC[C@@H]3[C@H](C2)C(=O)N(Cc2cccnc2)CC(=O)N3C)c(C)n1.
What is the InChIKey of (5aS,9aR)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione?
The InChIKey is NOOQCYFAAMMISY-VQTJNVASSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-4-28-13-18(16(2)24-28)12-26-9-7-20-19(14-26)22(30)27(15-21(29)25(20)3)11-17-6-5-8-23-10-17/h5-6,8,10,13,19-20H,4,7,9,11-12,14-15H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of (5aS,9aR)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione?
(5aS,9aR)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione has a molecular weight of 410.52 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione is sourced from PubChem (CID 170912027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).