N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-2-(6-oxopyran-3-yl)acetamide

C30H36N2O7 — CID 139712479

IUPACN-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-2-(6-oxopyran-3-yl)acetamide
SMILESCOc1ccc(N(CCCN2CCc3cc(OC)c(OC)cc3CC2)C(=O)Cc2ccc(=O)oc2)cc1OC
InChIInChI=1S/C30H36N2O7/c1-35-25-8-7-24(19-28(25)38-4)32(29(33)16-21-6-9-30(34)39-20-21)13-5-12-31-14-10-22-17-26(36-2)27(37-3)18-23(22)11-15-31/h6-9,17-20H,5,10-16H2,1-4H3
InChIKeySLIOBOYDOGLYJP-UHFFFAOYSA-N
MW536.63 g/mol
LogP3.74
Rot. Bonds11

About N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-2-(6-oxopyran-3-yl)acetamide

N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-2-(6-oxopyran-3-yl)acetamide (PubChem CID 139712479) has the molecular formula C30H36N2O7 and a molecular weight of 536.63 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-2-(6-oxopyran-3-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-2-(6-oxopyran-3-yl)acetamide
PubChem CID139712479
Molecular FormulaC30H36N2O7
Molecular Weight536.63 g/mol
Exact Mass536.25
IUPAC NameN-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-2-(6-oxopyran-3-yl)acetamide
SMILESCOc1ccc(N(CCCN2CCc3cc(OC)c(OC)cc3CC2)C(=O)Cc2ccc(=O)oc2)cc1OC
InChIInChI=1S/C30H36N2O7/c1-35-25-8-7-24(19-28(25)38-4)32(29(33)16-21-6-9-30(34)39-20-21)13-5-12-31-14-10-22-17-26(36-2)27(37-3)18-23(22)11-15-31/h6-9,17-20H,5,10-16H2,1-4H3
InChIKeySLIOBOYDOGLYJP-UHFFFAOYSA-N
XLogP3.74
TPSA90.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-2-(6-oxopyran-3-yl)acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-2-(6-oxopyran-3-yl)acetamide (CID 139712479) is N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-2-(6-oxopyran-3-yl)acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-2-(6-oxopyran-3-yl)acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-2-(6-oxopyran-3-yl)acetamide is COc1ccc(N(CCCN2CCc3cc(OC)c(OC)cc3CC2)C(=O)Cc2ccc(=O)oc2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-2-(6-oxopyran-3-yl)acetamide?
The InChIKey is SLIOBOYDOGLYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O7/c1-35-25-8-7-24(19-28(25)38-4)32(29(33)16-21-6-9-30(34)39-20-21)13-5-12-31-14-10-22-17-26(36-2)27(37-3)18-23(22)11-15-31/h6-9,17-20H,5,10-16H2,1-4H3.
What are the key properties of N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-2-(6-oxopyran-3-yl)acetamide?
N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-2-(6-oxopyran-3-yl)acetamide has a molecular weight of 536.63 g/mol, XLogP of 3.74, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-N-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-2-(6-oxopyran-3-yl)acetamide is sourced from PubChem (CID 139712479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).