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

C26H32N2 — CID 44627900

IUPAC(1R,9R,10R)-17-(cyclopropylmethyl)-N-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
SMILESc1ccc(Nc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIInChI=1S/C26H32N2/c1-2-6-21(7-3-1)27-22-12-11-20-16-25-23-8-4-5-13-26(23,24(20)17-22)14-15-28(25)18-19-9-10-19/h1-3,6-7,11-12,17,19,23,25,27H,4-5,8-10,13-16,18H2/t23-,25+,26+/m0/s1
InChIKeyUVUFQEMGPJPSIS-SKBVVQJISA-N
MW372.56 g/mol
LogP5.90
Rot. Bonds4

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

(1R,9R,10R)-17-(cyclopropylmethyl)-N-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine (PubChem CID 44627900) has the molecular formula C26H32N2 and a molecular weight of 372.56 g/mol. Its IUPAC name is (1R,9R,10R)-17-(cyclopropylmethyl)-N-phenyl-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-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
PubChem CID44627900
Molecular FormulaC26H32N2
Molecular Weight372.56 g/mol
Exact Mass372.26
IUPAC Name(1R,9R,10R)-17-(cyclopropylmethyl)-N-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
SMILESc1ccc(Nc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIInChI=1S/C26H32N2/c1-2-6-21(7-3-1)27-22-12-11-20-16-25-23-8-4-5-13-26(23,24(20)17-22)14-15-28(25)18-19-9-10-19/h1-3,6-7,11-12,17,19,23,25,27H,4-5,8-10,13-16,18H2/t23-,25+,26+/m0/s1
InChIKeyUVUFQEMGPJPSIS-SKBVVQJISA-N
XLogP5.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.56
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-17-(cyclopropylmethyl)-N-phenyl-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-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine (CID 44627900) is (1R,9R,10R)-17-(cyclopropylmethyl)-N-phenyl-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-phenyl-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-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine is c1ccc(Nc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1.
What is the InChIKey of (1R,9R,10R)-17-(cyclopropylmethyl)-N-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The InChIKey is UVUFQEMGPJPSIS-SKBVVQJISA-N. The full InChI is InChI=1S/C26H32N2/c1-2-6-21(7-3-1)27-22-12-11-20-16-25-23-8-4-5-13-26(23,24(20)17-22)14-15-28(25)18-19-9-10-19/h1-3,6-7,11-12,17,19,23,25,27H,4-5,8-10,13-16,18H2/t23-,25+,26+/m0/s1.
What are the key properties of (1R,9R,10R)-17-(cyclopropylmethyl)-N-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
(1R,9R,10R)-17-(cyclopropylmethyl)-N-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine has a molecular weight of 372.56 g/mol, XLogP of 5.90, 4 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-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine is sourced from PubChem (CID 44627900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).