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

C27H31IN2O2 — CID 44627998

IUPAC[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate
SMILESO=C(Nc1ccc(I)cc1)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIInChI=1S/C27H31IN2O2/c28-20-7-9-21(10-8-20)29-26(31)32-22-11-6-19-15-25-23-3-1-2-12-27(23,24(19)16-22)13-14-30(25)17-18-4-5-18/h6-11,16,18,23,25H,1-5,12-15,17H2,(H,29,31)/t23-,25+,27+/m0/s1
InChIKeyXLBQUYHGILHFJF-VXQMPNGUSA-N
MW542.46 g/mol
LogP6.37
Rot. Bonds4

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

[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate (PubChem CID 44627998) has the molecular formula C27H31IN2O2 and a molecular weight of 542.46 g/mol. Its IUPAC name is [(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate.

Molecular Properties

Compound Name[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate
PubChem CID44627998
Molecular FormulaC27H31IN2O2
Molecular Weight542.46 g/mol
Exact Mass542.14
IUPAC Name[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate
SMILESO=C(Nc1ccc(I)cc1)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIInChI=1S/C27H31IN2O2/c28-20-7-9-21(10-8-20)29-26(31)32-22-11-6-19-15-25-23-3-1-2-12-27(23,24(19)16-22)13-14-30(25)17-18-4-5-18/h6-11,16,18,23,25H,1-5,12-15,17H2,(H,29,31)/t23-,25+,27+/m0/s1
InChIKeyXLBQUYHGILHFJF-VXQMPNGUSA-N
XLogP6.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.46
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate
CID 44427178
[17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-benzylcarbamate
CID 44427179
[17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate
CID 44427183
[17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-benzylcarbamate
CID 44427184
17-Methylmorphinan-3-yl 4-Iodophenyl Carbamate
CID 44627904
(1R,12R,13R)-20-(cyclopropylmethyl)-5-oxa-7,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),9-trien-6-one
CID 44429060
(1R,12R,13R)-20-(cyclobutylmethyl)-5-oxa-7,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),9-trien-6-one
CID 44429061
17-(Cyclopropylmethyl)-N-(4-methoxybenzyl)morphinan-3-amine
CID 44627787
17-(Cyclobutylmethyl)morphinan-3-yl 4-Iodophenyl Carbamate
CID 44627999
(1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 57412773
(1R,9R,10R)-17-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 57412852
(6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) N-naphthalen-1-ylcarbamate
CID 53362715

Frequently Asked Questions

What is the IUPAC name of [(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate?
The IUPAC name of [(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate (CID 44627998) is [(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate.
What is the SMILES notation for [(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate?
The canonical SMILES for [(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate is O=C(Nc1ccc(I)cc1)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3.
What is the InChIKey of [(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate?
The InChIKey is XLBQUYHGILHFJF-VXQMPNGUSA-N. The full InChI is InChI=1S/C27H31IN2O2/c28-20-7-9-21(10-8-20)29-26(31)32-22-11-6-19-15-25-23-3-1-2-12-27(23,24(19)16-22)13-14-30(25)17-18-4-5-18/h6-11,16,18,23,25H,1-5,12-15,17H2,(H,29,31)/t23-,25+,27+/m0/s1.
What are the key properties of [(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate?
[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate has a molecular weight of 542.46 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate is sourced from PubChem (CID 44627998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).