cyclopropyl-[11-[3-[2-(dimethylamino)ethoxy]benzoyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]methanone

C30H41N3O3 — CID 110062693

IUPACcyclopropyl-[11-[3-[2-(dimethylamino)ethoxy]benzoyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]methanone
SMILESCN(C)CCOc1cccc(C(=O)N2CCCCCCCCN(C(=O)C3CC3)c3ccccc3C2)c1
InChIInChI=1S/C30H41N3O3/c1-31(2)20-21-36-27-14-11-13-25(22-27)29(34)32-18-9-5-3-4-6-10-19-33(30(35)24-16-17-24)28-15-8-7-12-26(28)23-32/h7-8,11-15,22,24H,3-6,9-10,16-21,23H2,1-2H3
InChIKeyUNZJAPJABAMNPO-UHFFFAOYSA-N
MW491.68 g/mol
LogP5.37
Rot. Bonds6

About cyclopropyl-[11-[3-[2-(dimethylamino)ethoxy]benzoyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]methanone

cyclopropyl-[11-[3-[2-(dimethylamino)ethoxy]benzoyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]methanone (PubChem CID 110062693) has the molecular formula C30H41N3O3 and a molecular weight of 491.68 g/mol. Its IUPAC name is cyclopropyl-[11-[3-[2-(dimethylamino)ethoxy]benzoyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[11-[3-[2-(dimethylamino)ethoxy]benzoyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]methanone
PubChem CID110062693
Molecular FormulaC30H41N3O3
Molecular Weight491.68 g/mol
Exact Mass491.31
IUPAC Namecyclopropyl-[11-[3-[2-(dimethylamino)ethoxy]benzoyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]methanone
SMILESCN(C)CCOc1cccc(C(=O)N2CCCCCCCCN(C(=O)C3CC3)c3ccccc3C2)c1
InChIInChI=1S/C30H41N3O3/c1-31(2)20-21-36-27-14-11-13-25(22-27)29(34)32-18-9-5-3-4-6-10-19-33(30(35)24-16-17-24)28-15-8-7-12-26(28)23-32/h7-8,11-15,22,24H,3-6,9-10,16-21,23H2,1-2H3
InChIKeyUNZJAPJABAMNPO-UHFFFAOYSA-N
XLogP5.37
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 110063792
1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 110063770
1-[9-[3-[2-(dimethylamino)ethoxy]benzoyl]-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133068719
1-[2-(3-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]butan-1-one
CID 133067363
3,4-dihydro-2H-quinolin-1-yl-[1-(3-methylbenzoyl)piperidin-4-yl]methanone
CID 113006321
1-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 113006333
azepan-1-yl-[1-[3-(2-methylpropoxy)benzoyl]piperidin-4-yl]methanone
CID 134029931
1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 133067306
1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133067465
(3-methoxyphenyl)-[9-[(4-methoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone
CID 110065030
3-(2-phenoxyethoxy)-N-[3-(piperidine-1-carbonyl)phenyl]benzamide
CID 26168534
N-[3-(azepane-1-carbonyl)phenyl]-3-(2-phenoxyethoxy)benzamide
CID 26159512

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[11-[3-[2-(dimethylamino)ethoxy]benzoyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]methanone?
The IUPAC name of cyclopropyl-[11-[3-[2-(dimethylamino)ethoxy]benzoyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]methanone (CID 110062693) is cyclopropyl-[11-[3-[2-(dimethylamino)ethoxy]benzoyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]methanone.
What is the SMILES notation for cyclopropyl-[11-[3-[2-(dimethylamino)ethoxy]benzoyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]methanone?
The canonical SMILES for cyclopropyl-[11-[3-[2-(dimethylamino)ethoxy]benzoyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]methanone is CN(C)CCOc1cccc(C(=O)N2CCCCCCCCN(C(=O)C3CC3)c3ccccc3C2)c1.
What is the InChIKey of cyclopropyl-[11-[3-[2-(dimethylamino)ethoxy]benzoyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]methanone?
The InChIKey is UNZJAPJABAMNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O3/c1-31(2)20-21-36-27-14-11-13-25(22-27)29(34)32-18-9-5-3-4-6-10-19-33(30(35)24-16-17-24)28-15-8-7-12-26(28)23-32/h7-8,11-15,22,24H,3-6,9-10,16-21,23H2,1-2H3.
What are the key properties of cyclopropyl-[11-[3-[2-(dimethylamino)ethoxy]benzoyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]methanone?
cyclopropyl-[11-[3-[2-(dimethylamino)ethoxy]benzoyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]methanone has a molecular weight of 491.68 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[11-[3-[2-(dimethylamino)ethoxy]benzoyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]methanone is sourced from PubChem (CID 110062693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).