2-methylpropan-2-yl 2-[4-[3-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-ethyl-7-methyl-7,8-dihydro-6H-benzo[7]annulen-6-yl]propyl]cycloheptyl]acetate

C37H55NO4+2 — CID 123934890

IUPAC2-methylpropan-2-yl 2-[4-[3-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-ethyl-7-methyl-7,8-dihydro-6H-benzo[7]annulen-6-yl]propyl]cycloheptyl]acetate
SMILES[CH2+]C(C)(C)OC(=O)CC1CCCC(CCCC2C=c3c([CH+]C)c(C(=O)NCCOCC4CC4)ccc3=CCC2C)CC1
InChIInChI=1S/C37H54NO4/c1-6-32-33(36(40)38-21-22-41-25-29-16-17-29)20-19-30-18-13-26(2)31(24-34(30)32)12-8-10-27-9-7-11-28(15-14-27)23-35(39)42-37(3,4)5/h6,18-20,24,26-29,31H,3,7-17,21-23,25H2,1-2,4-5H3/q+1/p+1
InChIKeyLPVYGXBBZITMLV-UHFFFAOYSA-O
MW577.85 g/mol
LogP6.55
Rot. Bonds14

About 2-methylpropan-2-yl 2-[4-[3-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-ethyl-7-methyl-7,8-dihydro-6H-benzo[7]annulen-6-yl]propyl]cycloheptyl]acetate

2-methylpropan-2-yl 2-[4-[3-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-ethyl-7-methyl-7,8-dihydro-6H-benzo[7]annulen-6-yl]propyl]cycloheptyl]acetate (PubChem CID 123934890) has the molecular formula C37H55NO4+2 and a molecular weight of 577.85 g/mol. Its IUPAC name is 2-methylpropan-2-yl 2-[4-[3-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-ethyl-7-methyl-7,8-dihydro-6H-benzo[7]annulen-6-yl]propyl]cycloheptyl]acetate.

Molecular Properties

Compound Name2-methylpropan-2-yl 2-[4-[3-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-ethyl-7-methyl-7,8-dihydro-6H-benzo[7]annulen-6-yl]propyl]cycloheptyl]acetate
PubChem CID123934890
Molecular FormulaC37H55NO4+2
Molecular Weight577.85 g/mol
Exact Mass577.41
IUPAC Name2-methylpropan-2-yl 2-[4-[3-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-ethyl-7-methyl-7,8-dihydro-6H-benzo[7]annulen-6-yl]propyl]cycloheptyl]acetate
SMILES[CH2+]C(C)(C)OC(=O)CC1CCCC(CCCC2C=c3c([CH+]C)c(C(=O)NCCOCC4CC4)ccc3=CCC2C)CC1
InChIInChI=1S/C37H54NO4/c1-6-32-33(36(40)38-21-22-41-25-29-16-17-29)20-19-30-18-13-26(2)31(24-34(30)32)12-8-10-27-9-7-11-28(15-14-27)23-35(39)42-37(3,4)5/h6,18-20,24,26-29,31H,3,7-17,21-23,25H2,1-2,4-5H3/q+1/p+1
InChIKeyLPVYGXBBZITMLV-UHFFFAOYSA-O
XLogP6.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.85
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-methylpropan-2-yl 2-[4-[3-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-ethyl-7-methyl-7,8-dihydro-6H-benzo[7]annulen-6-yl]propyl]cycloheptyl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

2-bromo-N-[2-(cyclopropylmethoxy)ethyl]-5-methylbenzamide
CID 103773500
4-bromo-N-[3-(cyclopropylmethoxy)propyl]-2-fluorobenzamide
CID 46419484
N-[3-(cyclopropylmethoxy)propyl]-2,3,4-trimethoxybenzamide
CID 46613320
N-[2-(cyclopropylmethoxy)ethyl]-2-hydroxy-4-methoxybenzamide
CID 56783961
N-[2-(cyclopropylmethoxy)ethyl]-3-hydroxypyridine-4-carboxamide
CID 103762349
4-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-hydroxybenzamide
CID 103606116
N-[3-(cyclopropylmethoxy)propyl]-3-hydroxypyridine-4-carboxamide
CID 103741684
1-[2-(cyclopropylmethoxy)ethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338531
(1-methoxy-2-methylpropan-2-yl) N-[3-(cyclopropylmethoxy)propyl]carbamate
CID 145468191
2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 18127231
N-(3-cyclopentylpropyl)-2-(ethylamino)-4-methylbenzamide
CID 106015467
2-chloro-N-[3-[3-(cyclopropylmethoxy)propylamino]-3-oxopropyl]benzamide
CID 18168914

Frequently Asked Questions

What is the IUPAC name of 2-methylpropan-2-yl 2-[4-[3-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-ethyl-7-methyl-7,8-dihydro-6H-benzo[7]annulen-6-yl]propyl]cycloheptyl]acetate?
The IUPAC name of 2-methylpropan-2-yl 2-[4-[3-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-ethyl-7-methyl-7,8-dihydro-6H-benzo[7]annulen-6-yl]propyl]cycloheptyl]acetate (CID 123934890) is 2-methylpropan-2-yl 2-[4-[3-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-ethyl-7-methyl-7,8-dihydro-6H-benzo[7]annulen-6-yl]propyl]cycloheptyl]acetate.
What is the SMILES notation for 2-methylpropan-2-yl 2-[4-[3-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-ethyl-7-methyl-7,8-dihydro-6H-benzo[7]annulen-6-yl]propyl]cycloheptyl]acetate?
The canonical SMILES for 2-methylpropan-2-yl 2-[4-[3-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-ethyl-7-methyl-7,8-dihydro-6H-benzo[7]annulen-6-yl]propyl]cycloheptyl]acetate is [CH2+]C(C)(C)OC(=O)CC1CCCC(CCCC2C=c3c([CH+]C)c(C(=O)NCCOCC4CC4)ccc3=CCC2C)CC1.
What is the InChIKey of 2-methylpropan-2-yl 2-[4-[3-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-ethyl-7-methyl-7,8-dihydro-6H-benzo[7]annulen-6-yl]propyl]cycloheptyl]acetate?
The InChIKey is LPVYGXBBZITMLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H54NO4/c1-6-32-33(36(40)38-21-22-41-25-29-16-17-29)20-19-30-18-13-26(2)31(24-34(30)32)12-8-10-27-9-7-11-28(15-14-27)23-35(39)42-37(3,4)5/h6,18-20,24,26-29,31H,3,7-17,21-23,25H2,1-2,4-5H3/q+1/p+1.
What are the key properties of 2-methylpropan-2-yl 2-[4-[3-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-ethyl-7-methyl-7,8-dihydro-6H-benzo[7]annulen-6-yl]propyl]cycloheptyl]acetate?
2-methylpropan-2-yl 2-[4-[3-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-ethyl-7-methyl-7,8-dihydro-6H-benzo[7]annulen-6-yl]propyl]cycloheptyl]acetate has a molecular weight of 577.85 g/mol, XLogP of 6.55, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropan-2-yl 2-[4-[3-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-ethyl-7-methyl-7,8-dihydro-6H-benzo[7]annulen-6-yl]propyl]cycloheptyl]acetate is sourced from PubChem (CID 123934890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).