3-[[1-[3-(3,4-dimethoxyphenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C28H39N3O5 — CID 19804113

IUPAC3-[[1-[3-(3,4-dimethoxyphenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCOc1ccc(CCCN2CCCC(CN3CCc4cc(OC)c(OC)cc4NC3=O)C2)cc1OC
InChIInChI=1S/C28H39N3O5/c1-33-24-10-9-20(15-25(24)34-2)7-5-12-30-13-6-8-21(18-30)19-31-14-11-22-16-26(35-3)27(36-4)17-23(22)29-28(31)32/h9-10,15-17,21H,5-8,11-14,18-19H2,1-4H3,(H,29,32)
InChIKeyIGHFRJBXHKEBJA-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.46
Rot. Bonds10

About 3-[[1-[3-(3,4-dimethoxyphenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[[1-[3-(3,4-dimethoxyphenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 19804113) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is 3-[[1-[3-(3,4-dimethoxyphenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[[1-[3-(3,4-dimethoxyphenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID19804113
Molecular FormulaC28H39N3O5
Molecular Weight497.64 g/mol
Exact Mass497.29
IUPAC Name3-[[1-[3-(3,4-dimethoxyphenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCOc1ccc(CCCN2CCCC(CN3CCc4cc(OC)c(OC)cc4NC3=O)C2)cc1OC
InChIInChI=1S/C28H39N3O5/c1-33-24-10-9-20(15-25(24)34-2)7-5-12-30-13-6-8-21(18-30)19-31-14-11-22-16-26(35-3)27(36-4)17-23(22)29-28(31)32/h9-10,15-17,21H,5-8,11-14,18-19H2,1-4H3,(H,29,32)
InChIKeyIGHFRJBXHKEBJA-UHFFFAOYSA-N
XLogP4.46
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(3,4-dimethoxyphenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 3-[[1-[3-(3,4-dimethoxyphenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 19804113) is 3-[[1-[3-(3,4-dimethoxyphenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 3-[[1-[3-(3,4-dimethoxyphenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 3-[[1-[3-(3,4-dimethoxyphenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one is COc1ccc(CCCN2CCCC(CN3CCc4cc(OC)c(OC)cc4NC3=O)C2)cc1OC.
What is the InChIKey of 3-[[1-[3-(3,4-dimethoxyphenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is IGHFRJBXHKEBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-33-24-10-9-20(15-25(24)34-2)7-5-12-30-13-6-8-21(18-30)19-31-14-11-22-16-26(35-3)27(36-4)17-23(22)29-28(31)32/h9-10,15-17,21H,5-8,11-14,18-19H2,1-4H3,(H,29,32).
What are the key properties of 3-[[1-[3-(3,4-dimethoxyphenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
3-[[1-[3-(3,4-dimethoxyphenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 497.64 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(3,4-dimethoxyphenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 19804113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).