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

C28H35IN2 — CID 44627786

IUPAC(1R,9R,10R)-17-(cyclobutylmethyl)-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(CC2CCC2)CC4)cc1
InChIInChI=1S/C28H35IN2/c29-23-10-7-20(8-11-23)18-30-24-12-9-22-16-27-25-6-1-2-13-28(25,26(22)17-24)14-15-31(27)19-21-4-3-5-21/h7-12,17,21,25,27,30H,1-6,13-16,18-19H2/t25-,27+,28+/m0/s1
InChIKeyANRBPZIHUJJUFY-KJYTXNCISA-N
MW526.51 g/mol
LogP6.76
Rot. Bonds5

About (1R,9R,10R)-17-(cyclobutylmethyl)-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-(cyclobutylmethyl)-N-[(4-iodophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine (PubChem CID 44627786) has the molecular formula C28H35IN2 and a molecular weight of 526.51 g/mol. Its IUPAC name is (1R,9R,10R)-17-(cyclobutylmethyl)-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-(cyclobutylmethyl)-N-[(4-iodophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
PubChem CID44627786
Molecular FormulaC28H35IN2
Molecular Weight526.51 g/mol
Exact Mass526.18
IUPAC Name(1R,9R,10R)-17-(cyclobutylmethyl)-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(CC2CCC2)CC4)cc1
InChIInChI=1S/C28H35IN2/c29-23-10-7-20(8-11-23)18-30-24-12-9-22-16-27-25-6-1-2-13-28(25,26(22)17-24)14-15-31(27)19-21-4-3-5-21/h7-12,17,21,25,27,30H,1-6,13-16,18-19H2/t25-,27+,28+/m0/s1
InChIKeyANRBPZIHUJJUFY-KJYTXNCISA-N
XLogP6.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-17-(cyclobutylmethyl)-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-(cyclobutylmethyl)-N-[(4-iodophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine (CID 44627786) is (1R,9R,10R)-17-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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(CC2CCC2)CC4)cc1.
What is the InChIKey of (1R,9R,10R)-17-(cyclobutylmethyl)-N-[(4-iodophenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The InChIKey is ANRBPZIHUJJUFY-KJYTXNCISA-N. The full InChI is InChI=1S/C28H35IN2/c29-23-10-7-20(8-11-23)18-30-24-12-9-22-16-27-25-6-1-2-13-28(25,26(22)17-24)14-15-31(27)19-21-4-3-5-21/h7-12,17,21,25,27,30H,1-6,13-16,18-19H2/t25-,27+,28+/m0/s1.
What are the key properties of (1R,9R,10R)-17-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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 526.51 g/mol, XLogP of 6.76, 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-(cyclobutylmethyl)-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 44627786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).