cyclobutylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate

C30H39N3O4 — CID 131969171

IUPACcyclobutylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCC4CCC4)cc3)cc2NC(N)C1
InChIInChI=1S/C30H39N3O4/c1-2-13-33(14-4-15-34)30(36)26-17-25-12-11-24(18-27(25)32-28(31)19-26)23-9-7-21(8-10-23)16-29(35)37-20-22-5-3-6-22/h7-12,17-18,22,28,32,34H,2-6,13-16,19-20,31H2,1H3
InChIKeyFINFNONVSPTIJO-UHFFFAOYSA-N
MW505.66 g/mol
LogP4.34
Rot. Bonds11

About cyclobutylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate

cyclobutylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate (PubChem CID 131969171) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is cyclobutylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate.

Molecular Properties

Compound Namecyclobutylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate
PubChem CID131969171
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC Namecyclobutylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCC4CCC4)cc3)cc2NC(N)C1
InChIInChI=1S/C30H39N3O4/c1-2-13-33(14-4-15-34)30(36)26-17-25-12-11-24(18-27(25)32-28(31)19-26)23-9-7-21(8-10-23)16-29(35)37-20-22-5-3-6-22/h7-12,17-18,22,28,32,34H,2-6,13-16,19-20,31H2,1H3
InChIKeyFINFNONVSPTIJO-UHFFFAOYSA-N
XLogP4.34
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclobutylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate?
The IUPAC name of cyclobutylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate (CID 131969171) is cyclobutylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate.
What is the SMILES notation for cyclobutylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate?
The canonical SMILES for cyclobutylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate is CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCC4CCC4)cc3)cc2NC(N)C1.
What is the InChIKey of cyclobutylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate?
The InChIKey is FINFNONVSPTIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-2-13-33(14-4-15-34)30(36)26-17-25-12-11-24(18-27(25)32-28(31)19-26)23-9-7-21(8-10-23)16-29(35)37-20-22-5-3-6-22/h7-12,17-18,22,28,32,34H,2-6,13-16,19-20,31H2,1H3.
What are the key properties of cyclobutylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate?
cyclobutylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate has a molecular weight of 505.66 g/mol, XLogP of 4.34, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3-dihydro-1H-1-benzazepin-8-yl]phenyl]acetate is sourced from PubChem (CID 131969171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).