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

C19H27N3O3 — CID 146069999

IUPAC(5aS,9aR)-4-methyl-7-[(4-propoxyphenyl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione
SMILESCCCOc1ccc(CN2CC[C@H]3NC(=O)CN(C)C(=O)[C@H]3C2)cc1
InChIInChI=1S/C19H27N3O3/c1-3-10-25-15-6-4-14(5-7-15)11-22-9-8-17-16(12-22)19(24)21(2)13-18(23)20-17/h4-7,16-17H,3,8-13H2,1-2H3,(H,20,23)/t16-,17+/m0/s1
InChIKeyOTZPUMDZJJLQLU-DLBZAZTESA-N
MW345.44 g/mol
LogP1.25
Rot. Bonds5

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

(5aS,9aR)-4-methyl-7-[(4-propoxyphenyl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione (PubChem CID 146069999) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (5aS,9aR)-4-methyl-7-[(4-propoxyphenyl)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-[(4-propoxyphenyl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione
PubChem CID146069999
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(5aS,9aR)-4-methyl-7-[(4-propoxyphenyl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione
SMILESCCCOc1ccc(CN2CC[C@H]3NC(=O)CN(C)C(=O)[C@H]3C2)cc1
InChIInChI=1S/C19H27N3O3/c1-3-10-25-15-6-4-14(5-7-15)11-22-9-8-17-16(12-22)19(24)21(2)13-18(23)20-17/h4-7,16-17H,3,8-13H2,1-2H3,(H,20,23)/t16-,17+/m0/s1
InChIKeyOTZPUMDZJJLQLU-DLBZAZTESA-N
XLogP1.25
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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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
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1-[(4-propoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5233671
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CID 102678584
(5aS,9aR)-1,4-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070046
bis[4-[(4-propoxyphenyl)methyl]piperazin-1-yl]methanone
CID 151375895
3-methyl-1-(4-propoxyphenyl)piperazine-2,5-dione
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(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine
CID 68965269
(3S)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine
CID 94339773
1-[2-(4-propoxyphenoxy)ethyl]piperidin-4-amine
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Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-4-methyl-7-[(4-propoxyphenyl)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-[(4-propoxyphenyl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione (CID 146069999) is (5aS,9aR)-4-methyl-7-[(4-propoxyphenyl)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-[(4-propoxyphenyl)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-[(4-propoxyphenyl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione is CCCOc1ccc(CN2CC[C@H]3NC(=O)CN(C)C(=O)[C@H]3C2)cc1.
What is the InChIKey of (5aS,9aR)-4-methyl-7-[(4-propoxyphenyl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione?
The InChIKey is OTZPUMDZJJLQLU-DLBZAZTESA-N. The full InChI is InChI=1S/C19H27N3O3/c1-3-10-25-15-6-4-14(5-7-15)11-22-9-8-17-16(12-22)19(24)21(2)13-18(23)20-17/h4-7,16-17H,3,8-13H2,1-2H3,(H,20,23)/t16-,17+/m0/s1.
What are the key properties of (5aS,9aR)-4-methyl-7-[(4-propoxyphenyl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione?
(5aS,9aR)-4-methyl-7-[(4-propoxyphenyl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione has a molecular weight of 345.44 g/mol, XLogP of 1.25, 5 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-[(4-propoxyphenyl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione is sourced from PubChem (CID 146069999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).