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

C29H35N3O4 — CID 58228539

IUPACcyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCC4CC4)cc3)cc2N=C(N)C1
InChIInChI=1S/C29H35N3O4/c1-2-12-32(13-3-14-33)29(35)25-16-24-11-10-23(17-26(24)31-27(30)18-25)22-8-6-20(7-9-22)15-28(34)36-19-21-4-5-21/h6-11,16-17,21,33H,2-5,12-15,18-19H2,1H3,(H2,30,31)
InChIKeyMTLNKDHMLJTJMC-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.25
Rot. Bonds11

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

cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate (PubChem CID 58228539) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate.

Molecular Properties

Compound Namecyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
PubChem CID58228539
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Namecyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
SMILESCCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCC4CC4)cc3)cc2N=C(N)C1
InChIInChI=1S/C29H35N3O4/c1-2-12-32(13-3-14-33)29(35)25-16-24-11-10-23(17-26(24)31-27(30)18-25)22-8-6-20(7-9-22)15-28(34)36-19-21-4-5-21/h6-11,16-17,21,33H,2-5,12-15,18-19H2,1H3,(H2,30,31)
InChIKeyMTLNKDHMLJTJMC-UHFFFAOYSA-N
XLogP4.25
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The IUPAC name of cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate (CID 58228539) is cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate.
What is the SMILES notation for cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The canonical SMILES for cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate is CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCC4CC4)cc3)cc2N=C(N)C1.
What is the InChIKey of cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The InChIKey is MTLNKDHMLJTJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-2-12-32(13-3-14-33)29(35)25-16-24-11-10-23(17-26(24)31-27(30)18-25)22-8-6-20(7-9-22)15-28(34)36-19-21-4-5-21/h6-11,16-17,21,33H,2-5,12-15,18-19H2,1H3,(H2,30,31).
What are the key properties of cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate has a molecular weight of 489.62 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate is sourced from PubChem (CID 58228539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).