(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

C24H30N4O2 — CID 146070082

IUPAC(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
SMILESCc1ccc(C)c(CN2CC[C@@H]3[C@H](C2)C(=O)N(Cc2cccnc2)CC(=O)N3C)c1
InChIInChI=1S/C24H30N4O2/c1-17-6-7-18(2)20(11-17)14-27-10-8-22-21(15-27)24(30)28(16-23(29)26(22)3)13-19-5-4-9-25-12-19/h4-7,9,11-12,21-22H,8,10,13-16H2,1-3H3/t21-,22+/m0/s1
InChIKeyMDKVWAULIKLEDI-FCHUYYIVSA-N
MW406.53 g/mol
LogP2.39
Rot. Bonds4

About (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

(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 (PubChem CID 146070082) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146070082
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name(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
SMILESCc1ccc(C)c(CN2CC[C@@H]3[C@H](C2)C(=O)N(Cc2cccnc2)CC(=O)N3C)c1
InChIInChI=1S/C24H30N4O2/c1-17-6-7-18(2)20(11-17)14-27-10-8-22-21(15-27)24(30)28(16-23(29)26(22)3)13-19-5-4-9-25-12-19/h4-7,9,11-12,21-22H,8,10,13-16H2,1-3H3/t21-,22+/m0/s1
InChIKeyMDKVWAULIKLEDI-FCHUYYIVSA-N
XLogP2.39
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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
2-[(2,5-dimethylphenyl)methyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45244514
(4aS,8aR)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133121357
(4aS,8aR)-1-[3-(dimethylamino)propyl]-6-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133116816
1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-ol
CID 24904964
(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-(2-methylbenzoyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131679915
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(C)c(CN2CC[C@@H]3[C@H](C2)C(=O)N(Cc2cccnc2)CC(=O)N3C)c1.
What is the InChIKey of (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?
The InChIKey is MDKVWAULIKLEDI-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-17-6-7-18(2)20(11-17)14-27-10-8-22-21(15-27)24(30)28(16-23(29)26(22)3)13-19-5-4-9-25-12-19/h4-7,9,11-12,21-22H,8,10,13-16H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 406.53 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146070082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).