2-formyl-N-(4-methylphenyl)-6-(14-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzamide

C43H29N3O2 — CID 163654586

IUPAC2-formyl-N-(4-methylphenyl)-6-(14-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzamide
SMILESCc1ccc(NC(=O)c2c(C=O)cccc2-n2c3ccccc3c3c4c5ccccc5n(-c5ccc6ccccc6c5)c4ccc32)cc1
InChIInChI=1S/C43H29N3O2/c1-27-17-20-31(21-18-27)44-43(48)40-30(26-47)11-8-16-37(40)46-36-15-7-5-13-34(36)42-39(46)24-23-38-41(42)33-12-4-6-14-35(33)45(38)32-22-19-28-9-2-3-10-29(28)25-32/h2-26H,1H3,(H,44,48)
InChIKeyIPBQWGPIWXGZSH-UHFFFAOYSA-N
MW619.72 g/mol
LogP10.41
Rot. Bonds5

About 2-formyl-N-(4-methylphenyl)-6-(14-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzamide

2-formyl-N-(4-methylphenyl)-6-(14-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzamide (PubChem CID 163654586) has the molecular formula C43H29N3O2 and a molecular weight of 619.72 g/mol. Its IUPAC name is 2-formyl-N-(4-methylphenyl)-6-(14-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzamide.

Molecular Properties

Compound Name2-formyl-N-(4-methylphenyl)-6-(14-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzamide
PubChem CID163654586
Molecular FormulaC43H29N3O2
Molecular Weight619.72 g/mol
Exact Mass619.23
IUPAC Name2-formyl-N-(4-methylphenyl)-6-(14-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzamide
SMILESCc1ccc(NC(=O)c2c(C=O)cccc2-n2c3ccccc3c3c4c5ccccc5n(-c5ccc6ccccc6c5)c4ccc32)cc1
InChIInChI=1S/C43H29N3O2/c1-27-17-20-31(21-18-27)44-43(48)40-30(26-47)11-8-16-37(40)46-36-15-7-5-13-34(36)42-39(46)24-23-38-41(42)33-12-4-6-14-35(33)45(38)32-22-19-28-9-2-3-10-29(28)25-32/h2-26H,1H3,(H,44,48)
InChIKeyIPBQWGPIWXGZSH-UHFFFAOYSA-N
XLogP10.41
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.72
LogP ≤ 510.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-formyl-N-(4-methylphenyl)-6-(14-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-N-(4-methylphenyl)-6-(14-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzamide?
The IUPAC name of 2-formyl-N-(4-methylphenyl)-6-(14-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzamide (CID 163654586) is 2-formyl-N-(4-methylphenyl)-6-(14-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzamide.
What is the SMILES notation for 2-formyl-N-(4-methylphenyl)-6-(14-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzamide?
The canonical SMILES for 2-formyl-N-(4-methylphenyl)-6-(14-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzamide is Cc1ccc(NC(=O)c2c(C=O)cccc2-n2c3ccccc3c3c4c5ccccc5n(-c5ccc6ccccc6c5)c4ccc32)cc1.
What is the InChIKey of 2-formyl-N-(4-methylphenyl)-6-(14-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzamide?
The InChIKey is IPBQWGPIWXGZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N3O2/c1-27-17-20-31(21-18-27)44-43(48)40-30(26-47)11-8-16-37(40)46-36-15-7-5-13-34(36)42-39(46)24-23-38-41(42)33-12-4-6-14-35(33)45(38)32-22-19-28-9-2-3-10-29(28)25-32/h2-26H,1H3,(H,44,48).
What are the key properties of 2-formyl-N-(4-methylphenyl)-6-(14-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzamide?
2-formyl-N-(4-methylphenyl)-6-(14-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzamide has a molecular weight of 619.72 g/mol, XLogP of 10.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-N-(4-methylphenyl)-6-(14-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzamide is sourced from PubChem (CID 163654586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).