4-(3-carbamoylphenyl)imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide

C29H26N4O3 — CID 46254651

IUPAC4-(3-carbamoylphenyl)imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
SMILESNC(=O)c1cccc(/N=c2\oc3c4c5c(cc3cc2C(=O)Nc2ccccc2)CCCN5CCC4)c1
InChIInChI=1S/C29H26N4O3/c30-27(34)19-7-4-11-22(16-19)32-29-24(28(35)31-21-9-2-1-3-10-21)17-20-15-18-8-5-13-33-14-6-12-23(25(18)33)26(20)36-29/h1-4,7,9-11,15-17H,5-6,8,12-14H2,(H2,30,34)(H,31,35)/b32-29-
InChIKeyPDYCWECWCURDNU-OVXWJCGASA-N
MW478.55 g/mol
LogP4.72
Rot. Bonds4

About 4-(3-carbamoylphenyl)imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide

4-(3-carbamoylphenyl)imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide (PubChem CID 46254651) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-(3-carbamoylphenyl)imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide.

Molecular Properties

Compound Name4-(3-carbamoylphenyl)imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
PubChem CID46254651
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC Name4-(3-carbamoylphenyl)imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
SMILESNC(=O)c1cccc(/N=c2\oc3c4c5c(cc3cc2C(=O)Nc2ccccc2)CCCN5CCC4)c1
InChIInChI=1S/C29H26N4O3/c30-27(34)19-7-4-11-22(16-19)32-29-24(28(35)31-21-9-2-1-3-10-21)17-20-15-18-8-5-13-33-14-6-12-23(25(18)33)26(20)36-29/h1-4,7,9-11,15-17H,5-6,8,12-14H2,(H2,30,34)(H,31,35)/b32-29-
InChIKeyPDYCWECWCURDNU-OVXWJCGASA-N
XLogP4.72
TPSA100.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-phenyl-4-phenylimino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 46254694
4-(4-carbamoylphenyl)imino-N-(4-methylphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 46254657
N-(4-fluorophenyl)-4-(3-methoxyphenyl)imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 2137315
N-(4-methylphenyl)-4-(3,4,5-trimethoxyphenyl)imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 2134703
4-(2,5-dimethoxyphenyl)imino-N-(3-fluorophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 46254706
N-(2-methoxyphenyl)-4-(2-methylphenyl)imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 46254721
N-(3-chlorophenyl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 2135751
N-(3,4-dimethylphenyl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 2135724
N-(4-cyanophenyl)-4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 2135742
2-(3-carbamoylphenyl)imino-5-(hydroxymethyl)-8-methyl-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide
CID 4691863
4-imino-N-(3,4,5-trimethoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 2134566
N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
CID 4160449

Frequently Asked Questions

What is the IUPAC name of 4-(3-carbamoylphenyl)imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The IUPAC name of 4-(3-carbamoylphenyl)imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide (CID 46254651) is 4-(3-carbamoylphenyl)imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide.
What is the SMILES notation for 4-(3-carbamoylphenyl)imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The canonical SMILES for 4-(3-carbamoylphenyl)imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide is NC(=O)c1cccc(/N=c2\oc3c4c5c(cc3cc2C(=O)Nc2ccccc2)CCCN5CCC4)c1.
What is the InChIKey of 4-(3-carbamoylphenyl)imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The InChIKey is PDYCWECWCURDNU-OVXWJCGASA-N. The full InChI is InChI=1S/C29H26N4O3/c30-27(34)19-7-4-11-22(16-19)32-29-24(28(35)31-21-9-2-1-3-10-21)17-20-15-18-8-5-13-33-14-6-12-23(25(18)33)26(20)36-29/h1-4,7,9-11,15-17H,5-6,8,12-14H2,(H2,30,34)(H,31,35)/b32-29-.
What are the key properties of 4-(3-carbamoylphenyl)imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
4-(3-carbamoylphenyl)imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbamoylphenyl)imino-N-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide is sourced from PubChem (CID 46254651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).