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

C28H35ClN2 — CID 57412849

IUPAC(1R,9R,10R)-N-[(4-chlorophenyl)methyl]-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
SMILESClc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIInChI=1S/C28H35ClN2/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
InChIKeyBBYKCBUNRNWVLP-KJYTXNCISA-N
MW435.06 g/mol
LogP6.81
Rot. Bonds5

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

(1R,9R,10R)-N-[(4-chlorophenyl)methyl]-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine (PubChem CID 57412849) has the molecular formula C28H35ClN2 and a molecular weight of 435.06 g/mol. Its IUPAC name is (1R,9R,10R)-N-[(4-chlorophenyl)methyl]-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine.

Molecular Properties

Compound Name(1R,9R,10R)-N-[(4-chlorophenyl)methyl]-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
PubChem CID57412849
Molecular FormulaC28H35ClN2
Molecular Weight435.06 g/mol
Exact Mass434.25
IUPAC Name(1R,9R,10R)-N-[(4-chlorophenyl)methyl]-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
SMILESClc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIInChI=1S/C28H35ClN2/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
InChIKeyBBYKCBUNRNWVLP-KJYTXNCISA-N
XLogP6.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.06
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-N-[(4-chlorophenyl)methyl]-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The IUPAC name of (1R,9R,10R)-N-[(4-chlorophenyl)methyl]-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine (CID 57412849) is (1R,9R,10R)-N-[(4-chlorophenyl)methyl]-17-(cyclobutylmethyl)-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)-N-[(4-chlorophenyl)methyl]-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The canonical SMILES for (1R,9R,10R)-N-[(4-chlorophenyl)methyl]-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine is Clc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1.
What is the InChIKey of (1R,9R,10R)-N-[(4-chlorophenyl)methyl]-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The InChIKey is BBYKCBUNRNWVLP-KJYTXNCISA-N. The full InChI is InChI=1S/C28H35ClN2/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)-N-[(4-chlorophenyl)methyl]-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
(1R,9R,10R)-N-[(4-chlorophenyl)methyl]-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine has a molecular weight of 435.06 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-N-[(4-chlorophenyl)methyl]-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine is sourced from PubChem (CID 57412849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).