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

C27H33IN2 — CID 44627680

IUPAC(1R,9R,10R)-17-(cyclopropylmethyl)-N-[(4-iodophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
SMILESIc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIInChI=1S/C27H33IN2/c28-22-9-6-19(7-10-22)17-29-23-11-8-21-15-26-24-3-1-2-12-27(24,25(21)16-23)13-14-30(26)18-20-4-5-20/h6-11,16,20,24,26,29H,1-5,12-15,17-18H2/t24-,26+,27+/m0/s1
InChIKeyJVNZGKUQEQMIMB-WYMJOSIYSA-N
MW512.48 g/mol
LogP6.37
Rot. Bonds5

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

(1R,9R,10R)-17-(cyclopropylmethyl)-N-[(4-iodophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine (PubChem CID 44627680) has the molecular formula C27H33IN2 and a molecular weight of 512.48 g/mol. Its IUPAC name is (1R,9R,10R)-17-(cyclopropylmethyl)-N-[(4-iodophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine.

Molecular Properties

Compound Name(1R,9R,10R)-17-(cyclopropylmethyl)-N-[(4-iodophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
PubChem CID44627680
Molecular FormulaC27H33IN2
Molecular Weight512.48 g/mol
Exact Mass512.17
IUPAC Name(1R,9R,10R)-17-(cyclopropylmethyl)-N-[(4-iodophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
SMILESIc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIInChI=1S/C27H33IN2/c28-22-9-6-19(7-10-22)17-29-23-11-8-21-15-26-24-3-1-2-12-27(24,25(21)16-23)13-14-30(26)18-20-4-5-20/h6-11,16,20,24,26,29H,1-5,12-15,17-18H2/t24-,26+,27+/m0/s1
InChIKeyJVNZGKUQEQMIMB-WYMJOSIYSA-N
XLogP6.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.48
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-17-(cyclopropylmethyl)-N-[(4-iodophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The IUPAC name of (1R,9R,10R)-17-(cyclopropylmethyl)-N-[(4-iodophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine (CID 44627680) is (1R,9R,10R)-17-(cyclopropylmethyl)-N-[(4-iodophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine.
What is the SMILES notation for (1R,9R,10R)-17-(cyclopropylmethyl)-N-[(4-iodophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The canonical SMILES for (1R,9R,10R)-17-(cyclopropylmethyl)-N-[(4-iodophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine is Ic1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1.
What is the InChIKey of (1R,9R,10R)-17-(cyclopropylmethyl)-N-[(4-iodophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The InChIKey is JVNZGKUQEQMIMB-WYMJOSIYSA-N. The full InChI is InChI=1S/C27H33IN2/c28-22-9-6-19(7-10-22)17-29-23-11-8-21-15-26-24-3-1-2-12-27(24,25(21)16-23)13-14-30(26)18-20-4-5-20/h6-11,16,20,24,26,29H,1-5,12-15,17-18H2/t24-,26+,27+/m0/s1.
What are the key properties of (1R,9R,10R)-17-(cyclopropylmethyl)-N-[(4-iodophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
(1R,9R,10R)-17-(cyclopropylmethyl)-N-[(4-iodophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine has a molecular weight of 512.48 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-17-(cyclopropylmethyl)-N-[(4-iodophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine is sourced from PubChem (CID 44627680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).