methyl 4-(2-methoxy-7,7,10,10,13-pentamethyl-5-propyl-9,12-dihydro-8H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate

C34H42N2O3 — CID 10839863

IUPACmethyl 4-(2-methoxy-7,7,10,10,13-pentamethyl-5-propyl-9,12-dihydro-8H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate
SMILESCCCN1c2cc3c(cc2C(c2ccc(C(=O)OC)cc2)N(C)c2cc(OC)ccc21)C(C)(C)CCC3(C)C
InChIInChI=1S/C34H42N2O3/c1-9-18-36-28-15-14-24(38-7)19-30(28)35(6)31(22-10-12-23(13-11-22)32(37)39-8)25-20-26-27(21-29(25)36)34(4,5)17-16-33(26,2)3/h10-15,19-21,31H,9,16-18H2,1-8H3
InChIKeyBCZDOWCVLCFDJZ-UHFFFAOYSA-N
MW526.72 g/mol
LogP7.92
Rot. Bonds5

About methyl 4-(2-methoxy-7,7,10,10,13-pentamethyl-5-propyl-9,12-dihydro-8H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate

methyl 4-(2-methoxy-7,7,10,10,13-pentamethyl-5-propyl-9,12-dihydro-8H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate (PubChem CID 10839863) has the molecular formula C34H42N2O3 and a molecular weight of 526.72 g/mol. Its IUPAC name is methyl 4-(2-methoxy-7,7,10,10,13-pentamethyl-5-propyl-9,12-dihydro-8H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-methoxy-7,7,10,10,13-pentamethyl-5-propyl-9,12-dihydro-8H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate
PubChem CID10839863
Molecular FormulaC34H42N2O3
Molecular Weight526.72 g/mol
Exact Mass526.32
IUPAC Namemethyl 4-(2-methoxy-7,7,10,10,13-pentamethyl-5-propyl-9,12-dihydro-8H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate
SMILESCCCN1c2cc3c(cc2C(c2ccc(C(=O)OC)cc2)N(C)c2cc(OC)ccc21)C(C)(C)CCC3(C)C
InChIInChI=1S/C34H42N2O3/c1-9-18-36-28-15-14-24(38-7)19-30(28)35(6)31(22-10-12-23(13-11-22)32(37)39-8)25-20-26-27(21-29(25)36)34(4,5)17-16-33(26,2)3/h10-15,19-21,31H,9,16-18H2,1-8H3
InChIKeyBCZDOWCVLCFDJZ-UHFFFAOYSA-N
XLogP7.92
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-(2-methoxy-7,7,10,10,13-pentamethyl-5-propyl-9,12-dihydro-8H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methoxy-7,7,10,10,13-pentamethyl-5-propyl-9,12-dihydro-8H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate?
The IUPAC name of methyl 4-(2-methoxy-7,7,10,10,13-pentamethyl-5-propyl-9,12-dihydro-8H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate (CID 10839863) is methyl 4-(2-methoxy-7,7,10,10,13-pentamethyl-5-propyl-9,12-dihydro-8H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate.
What is the SMILES notation for methyl 4-(2-methoxy-7,7,10,10,13-pentamethyl-5-propyl-9,12-dihydro-8H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate?
The canonical SMILES for methyl 4-(2-methoxy-7,7,10,10,13-pentamethyl-5-propyl-9,12-dihydro-8H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate is CCCN1c2cc3c(cc2C(c2ccc(C(=O)OC)cc2)N(C)c2cc(OC)ccc21)C(C)(C)CCC3(C)C.
What is the InChIKey of methyl 4-(2-methoxy-7,7,10,10,13-pentamethyl-5-propyl-9,12-dihydro-8H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate?
The InChIKey is BCZDOWCVLCFDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O3/c1-9-18-36-28-15-14-24(38-7)19-30(28)35(6)31(22-10-12-23(13-11-22)32(37)39-8)25-20-26-27(21-29(25)36)34(4,5)17-16-33(26,2)3/h10-15,19-21,31H,9,16-18H2,1-8H3.
What are the key properties of methyl 4-(2-methoxy-7,7,10,10,13-pentamethyl-5-propyl-9,12-dihydro-8H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate?
methyl 4-(2-methoxy-7,7,10,10,13-pentamethyl-5-propyl-9,12-dihydro-8H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate has a molecular weight of 526.72 g/mol, XLogP of 7.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methoxy-7,7,10,10,13-pentamethyl-5-propyl-9,12-dihydro-8H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate is sourced from PubChem (CID 10839863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).