1-(2-iodophenyl)-N-[[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]cyclopropane-1-carboxamide

C30H29IN6OS — CID 71123962

IUPAC1-(2-iodophenyl)-N-[[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]cyclopropane-1-carboxamide
SMILESO=C(NCc1ccc(-c2cnc3nc2NCCCNSc2cccc(c2)N3)cc1)C1(c2ccccc2I)CC1
InChIInChI=1S/C30H29IN6OS/c31-26-8-2-1-7-25(26)30(13-14-30)28(38)33-18-20-9-11-21(12-10-20)24-19-34-29-36-22-5-3-6-23(17-22)39-35-16-4-15-32-27(24)37-29/h1-3,5-12,17,19,35H,4,13-16,18H2,(H,33,38)(H2,32,34,36,37)
InChIKeyKZHGJGCTCXFUDN-UHFFFAOYSA-N
MW648.57 g/mol
LogP6.25
Rot. Bonds5

About 1-(2-iodophenyl)-N-[[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]cyclopropane-1-carboxamide

1-(2-iodophenyl)-N-[[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]cyclopropane-1-carboxamide (PubChem CID 71123962) has the molecular formula C30H29IN6OS and a molecular weight of 648.57 g/mol. Its IUPAC name is 1-(2-iodophenyl)-N-[[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2-iodophenyl)-N-[[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]cyclopropane-1-carboxamide
PubChem CID71123962
Molecular FormulaC30H29IN6OS
Molecular Weight648.57 g/mol
Exact Mass648.12
IUPAC Name1-(2-iodophenyl)-N-[[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]cyclopropane-1-carboxamide
SMILESO=C(NCc1ccc(-c2cnc3nc2NCCCNSc2cccc(c2)N3)cc1)C1(c2ccccc2I)CC1
InChIInChI=1S/C30H29IN6OS/c31-26-8-2-1-7-25(26)30(13-14-30)28(38)33-18-20-9-11-21(12-10-20)24-19-34-29-36-22-5-3-6-23(17-22)39-35-16-4-15-32-27(24)37-29/h1-3,5-12,17,19,35H,4,13-16,18H2,(H,33,38)(H2,32,34,36,37)
InChIKeyKZHGJGCTCXFUDN-UHFFFAOYSA-N
XLogP6.25
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.57
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(2-iodophenyl)-N-[[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-iodophenyl)-N-[[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2-iodophenyl)-N-[[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]cyclopropane-1-carboxamide (CID 71123962) is 1-(2-iodophenyl)-N-[[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2-iodophenyl)-N-[[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2-iodophenyl)-N-[[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]cyclopropane-1-carboxamide is O=C(NCc1ccc(-c2cnc3nc2NCCCNSc2cccc(c2)N3)cc1)C1(c2ccccc2I)CC1.
What is the InChIKey of 1-(2-iodophenyl)-N-[[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]cyclopropane-1-carboxamide?
The InChIKey is KZHGJGCTCXFUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29IN6OS/c31-26-8-2-1-7-25(26)30(13-14-30)28(38)33-18-20-9-11-21(12-10-20)24-19-34-29-36-22-5-3-6-23(17-22)39-35-16-4-15-32-27(24)37-29/h1-3,5-12,17,19,35H,4,13-16,18H2,(H,33,38)(H2,32,34,36,37).
What are the key properties of 1-(2-iodophenyl)-N-[[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]cyclopropane-1-carboxamide?
1-(2-iodophenyl)-N-[[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 648.57 g/mol, XLogP of 6.25, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodophenyl)-N-[[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 71123962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).