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

C32H33N3O5 — CID 2134703

IUPACN-(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
SMILESCOc1cc(/N=c2\oc3c4c5c(cc3cc2C(=O)Nc2ccc(C)cc2)CCCN5CCC4)cc(OC)c1OC
InChIInChI=1S/C32H33N3O5/c1-19-9-11-22(12-10-19)33-31(36)25-16-21-15-20-7-5-13-35-14-6-8-24(28(20)35)29(21)40-32(25)34-23-17-26(37-2)30(39-4)27(18-23)38-3/h9-12,15-18H,5-8,13-14H2,1-4H3,(H,33,36)/b34-32-
InChIKeyDGHWVVVMJAVKAY-YJKCNMNRSA-N
MW539.63 g/mol
LogP5.95
Rot. Bonds6

About 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

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 (PubChem CID 2134703) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID2134703
Molecular FormulaC32H33N3O5
Molecular Weight539.63 g/mol
Exact Mass539.24
IUPAC NameN-(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
SMILESCOc1cc(/N=c2\oc3c4c5c(cc3cc2C(=O)Nc2ccc(C)cc2)CCCN5CCC4)cc(OC)c1OC
InChIInChI=1S/C32H33N3O5/c1-19-9-11-22(12-10-19)33-31(36)25-16-21-15-20-7-5-13-35-14-6-8-24(28(20)35)29(21)40-32(25)34-23-17-26(37-2)30(39-4)27(18-23)38-3/h9-12,15-18H,5-8,13-14H2,1-4H3,(H,33,36)/b34-32-
InChIKeyDGHWVVVMJAVKAY-YJKCNMNRSA-N
XLogP5.95
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-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
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
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-(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
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
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-(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
(2Z)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-8-methoxy-N-(4-methylphenyl)chromene-3-carboxamide
CID 46496373
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
methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carboxylate
CID 11335545

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(/N=c2\oc3c4c5c(cc3cc2C(=O)Nc2ccc(C)cc2)CCCN5CCC4)cc(OC)c1OC.
What is the InChIKey of 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?
The InChIKey is DGHWVVVMJAVKAY-YJKCNMNRSA-N. The full InChI is InChI=1S/C32H33N3O5/c1-19-9-11-22(12-10-19)33-31(36)25-16-21-15-20-7-5-13-35-14-6-8-24(28(20)35)29(21)40-32(25)34-23-17-26(37-2)30(39-4)27(18-23)38-3/h9-12,15-18H,5-8,13-14H2,1-4H3,(H,33,36)/b34-32-.
What are the key properties of 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?
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 has a molecular weight of 539.63 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2134703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).