17-(cyclopropylmethyl)-N-[2-[4-(4-formylphenyl)phenyl]ethyl]-3,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide

C38H44N2O4 — CID 123151271

IUPAC17-(cyclopropylmethyl)-N-[2-[4-(4-formylphenyl)phenyl]ethyl]-3,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
SMILESCOc1c(C(=O)NCCc2ccc(-c3ccc(C=O)cc3)cc2)ccc2c1C13CCN(CC4CC4)C(C2)C1CCC(OC)C3
InChIInChI=1S/C38H44N2O4/c1-43-31-14-16-33-34-21-30-13-15-32(36(44-2)35(30)38(33,22-31)18-20-40(34)23-26-3-4-26)37(42)39-19-17-25-5-9-28(10-6-25)29-11-7-27(24-41)8-12-29/h5-13,15,24,26,31,33-34H,3-4,14,16-23H2,1-2H3,(H,39,42)
InChIKeyWIGIJQGOUMOMSM-UHFFFAOYSA-N
MW592.78 g/mol
LogP6.24
Rot. Bonds10

About 17-(cyclopropylmethyl)-N-[2-[4-(4-formylphenyl)phenyl]ethyl]-3,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide

17-(cyclopropylmethyl)-N-[2-[4-(4-formylphenyl)phenyl]ethyl]-3,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide (PubChem CID 123151271) has the molecular formula C38H44N2O4 and a molecular weight of 592.78 g/mol. Its IUPAC name is 17-(cyclopropylmethyl)-N-[2-[4-(4-formylphenyl)phenyl]ethyl]-3,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name17-(cyclopropylmethyl)-N-[2-[4-(4-formylphenyl)phenyl]ethyl]-3,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
PubChem CID123151271
Molecular FormulaC38H44N2O4
Molecular Weight592.78 g/mol
Exact Mass592.33
IUPAC Name17-(cyclopropylmethyl)-N-[2-[4-(4-formylphenyl)phenyl]ethyl]-3,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
SMILESCOc1c(C(=O)NCCc2ccc(-c3ccc(C=O)cc3)cc2)ccc2c1C13CCN(CC4CC4)C(C2)C1CCC(OC)C3
InChIInChI=1S/C38H44N2O4/c1-43-31-14-16-33-34-21-30-13-15-32(36(44-2)35(30)38(33,22-31)18-20-40(34)23-26-3-4-26)37(42)39-19-17-25-5-9-28(10-6-25)29-11-7-27(24-41)8-12-29/h5-13,15,24,26,31,33-34H,3-4,14,16-23H2,1-2H3,(H,39,42)
InChIKeyWIGIJQGOUMOMSM-UHFFFAOYSA-N
XLogP6.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 17-(cyclopropylmethyl)-N-[2-[4-(4-formylphenyl)phenyl]ethyl]-3,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide with MolForge

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Related Compounds

(1S,9R)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-17-(cyclopropylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 122546100
3-hydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-13-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 123313329
(4R,4aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-3-(cyclopropylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 53467757
(4R,4aR,7aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-3-(cyclopropylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 58443222
(12S)-17-(cyclopropylmethyl)-3,4-dimethoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 45259743
(1S,9R,10R)-3,13-dihydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 154429033
(1S,9R,13R)-3,13-dihydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 121296940
10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 58443230
(1S,9R,10R,12S)-17-(cyclopropylmethyl)-3-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 86737781
19-(cyclopropylmethyl)-3,10-dihydroxy-N-[2-[4-(4-propan-2-yloxyphenyl)phenyl]ethyl]-14-oxa-19-azapentacyclo[7.7.3.01,10.02,7.013,15]nonadeca-2(7),3,5-triene-4-carboxamide
CID 123939444
(1S,9R,10R,12S)-17-(cyclobutylmethyl)-3-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 86737784
(1S,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(1H-pyrrol-3-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 130287805

Frequently Asked Questions

What is the IUPAC name of 17-(cyclopropylmethyl)-N-[2-[4-(4-formylphenyl)phenyl]ethyl]-3,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
The IUPAC name of 17-(cyclopropylmethyl)-N-[2-[4-(4-formylphenyl)phenyl]ethyl]-3,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide (CID 123151271) is 17-(cyclopropylmethyl)-N-[2-[4-(4-formylphenyl)phenyl]ethyl]-3,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide.
What is the SMILES notation for 17-(cyclopropylmethyl)-N-[2-[4-(4-formylphenyl)phenyl]ethyl]-3,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
The canonical SMILES for 17-(cyclopropylmethyl)-N-[2-[4-(4-formylphenyl)phenyl]ethyl]-3,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide is COc1c(C(=O)NCCc2ccc(-c3ccc(C=O)cc3)cc2)ccc2c1C13CCN(CC4CC4)C(C2)C1CCC(OC)C3.
What is the InChIKey of 17-(cyclopropylmethyl)-N-[2-[4-(4-formylphenyl)phenyl]ethyl]-3,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
The InChIKey is WIGIJQGOUMOMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N2O4/c1-43-31-14-16-33-34-21-30-13-15-32(36(44-2)35(30)38(33,22-31)18-20-40(34)23-26-3-4-26)37(42)39-19-17-25-5-9-28(10-6-25)29-11-7-27(24-41)8-12-29/h5-13,15,24,26,31,33-34H,3-4,14,16-23H2,1-2H3,(H,39,42).
What are the key properties of 17-(cyclopropylmethyl)-N-[2-[4-(4-formylphenyl)phenyl]ethyl]-3,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide?
17-(cyclopropylmethyl)-N-[2-[4-(4-formylphenyl)phenyl]ethyl]-3,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide has a molecular weight of 592.78 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(cyclopropylmethyl)-N-[2-[4-(4-formylphenyl)phenyl]ethyl]-3,13-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 123151271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).