(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

C25H32N4O4 — CID 146070076

IUPAC(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
SMILESCCOc1ccc(CN2CC[C@@H]3[C@H](C2)C(=O)N(Cc2cccnc2)CC(=O)N3C)cc1OC
InChIInChI=1S/C25H32N4O4/c1-4-33-22-8-7-18(12-23(22)32-3)14-28-11-9-21-20(16-28)25(31)29(17-24(30)27(21)2)15-19-6-5-10-26-13-19/h5-8,10,12-13,20-21H,4,9,11,14-17H2,1-3H3/t20-,21+/m0/s1
InChIKeyDMCLIBRIEWYGOR-LEWJYISDSA-N
MW452.56 g/mol
LogP2.18
Rot. Bonds7

About (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

(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 (PubChem CID 146070076) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146070076
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name(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
SMILESCCOc1ccc(CN2CC[C@@H]3[C@H](C2)C(=O)N(Cc2cccnc2)CC(=O)N3C)cc1OC
InChIInChI=1S/C25H32N4O4/c1-4-33-22-8-7-18(12-23(22)32-3)14-28-11-9-21-20(16-28)25(31)29(17-24(30)27(21)2)15-19-6-5-10-26-13-19/h5-8,10,12-13,20-21H,4,9,11,14-17H2,1-3H3/t20-,21+/m0/s1
InChIKeyDMCLIBRIEWYGOR-LEWJYISDSA-N
XLogP2.18
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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)-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)-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-[(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)-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
2-[1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136881578
(5aS,9aR)-4-benzyl-1-methyl-7-[(5-methylfuran-2-yl)methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070090
(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 96937266
(6S)-1-[(3-methoxyphenyl)methyl]-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one
CID 92621448
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridin-3-ylmethyl)piperidin-3-amine
CID 45233057
4-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136735331
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc(CN2CC[C@@H]3[C@H](C2)C(=O)N(Cc2cccnc2)CC(=O)N3C)cc1OC.
What is the InChIKey of (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?
The InChIKey is DMCLIBRIEWYGOR-LEWJYISDSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-4-33-22-8-7-18(12-23(22)32-3)14-28-11-9-21-20(16-28)25(31)29(17-24(30)27(21)2)15-19-6-5-10-26-13-19/h5-8,10,12-13,20-21H,4,9,11,14-17H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.56 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146070076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).