1-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-3-(4-iodophenyl)urea

C28H34IN3O — CID 44626538

IUPAC1-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-3-(4-iodophenyl)urea
SMILESO=C(Nc1ccc(I)cc1)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C28H34IN3O/c29-21-8-11-22(12-9-21)30-27(33)31-23-10-7-20-16-26-24-6-1-2-13-28(24,25(20)17-23)14-15-32(26)18-19-4-3-5-19/h7-12,17,19,24,26H,1-6,13-16,18H2,(H2,30,31,33)/t24-,26+,28+/m0/s1
InChIKeyJNWVOPIDONHTEO-DKRHUIDYSA-N
MW555.50 g/mol
LogP6.79
Rot. Bonds4

About 1-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-3-(4-iodophenyl)urea

1-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-3-(4-iodophenyl)urea (PubChem CID 44626538) has the molecular formula C28H34IN3O and a molecular weight of 555.50 g/mol. Its IUPAC name is 1-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-3-(4-iodophenyl)urea.

Molecular Properties

Compound Name1-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-3-(4-iodophenyl)urea
PubChem CID44626538
Molecular FormulaC28H34IN3O
Molecular Weight555.50 g/mol
Exact Mass555.17
IUPAC Name1-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-3-(4-iodophenyl)urea
SMILESO=C(Nc1ccc(I)cc1)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C28H34IN3O/c29-21-8-11-22(12-9-21)30-27(33)31-23-10-7-20-16-26-24-6-1-2-13-28(24,25(20)17-23)14-15-32(26)18-19-4-3-5-19/h7-12,17,19,24,26H,1-6,13-16,18H2,(H2,30,31,33)/t24-,26+,28+/m0/s1
InChIKeyJNWVOPIDONHTEO-DKRHUIDYSA-N
XLogP6.79
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.50
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-3-(4-iodophenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-3-(4-iodophenyl)urea?
The IUPAC name of 1-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-3-(4-iodophenyl)urea (CID 44626538) is 1-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-3-(4-iodophenyl)urea.
What is the SMILES notation for 1-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-3-(4-iodophenyl)urea?
The canonical SMILES for 1-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-3-(4-iodophenyl)urea is O=C(Nc1ccc(I)cc1)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3.
What is the InChIKey of 1-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-3-(4-iodophenyl)urea?
The InChIKey is JNWVOPIDONHTEO-DKRHUIDYSA-N. The full InChI is InChI=1S/C28H34IN3O/c29-21-8-11-22(12-9-21)30-27(33)31-23-10-7-20-16-26-24-6-1-2-13-28(24,25(20)17-23)14-15-32(26)18-19-4-3-5-19/h7-12,17,19,24,26H,1-6,13-16,18H2,(H2,30,31,33)/t24-,26+,28+/m0/s1.
What are the key properties of 1-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-3-(4-iodophenyl)urea?
1-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-3-(4-iodophenyl)urea has a molecular weight of 555.50 g/mol, XLogP of 6.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-3-(4-iodophenyl)urea is sourced from PubChem (CID 44626538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).