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

C27H34N2 — CID 44627790

IUPAC(1R,9R,10R)-N-benzyl-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
SMILESc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIInChI=1S/C27H34N2/c1-2-6-20(7-3-1)18-28-23-12-11-22-16-26-24-8-4-5-13-27(24,25(22)17-23)14-15-29(26)19-21-9-10-21/h1-3,6-7,11-12,17,21,24,26,28H,4-5,8-10,13-16,18-19H2/t24-,26+,27+/m0/s1
InChIKeyCDLAPAAACNSKLQ-WYMJOSIYSA-N
MW386.58 g/mol
LogP5.77
Rot. Bonds5

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

(1R,9R,10R)-N-benzyl-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine (PubChem CID 44627790) has the molecular formula C27H34N2 and a molecular weight of 386.58 g/mol. Its IUPAC name is (1R,9R,10R)-N-benzyl-17-(cyclopropylmethyl)-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-benzyl-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
PubChem CID44627790
Molecular FormulaC27H34N2
Molecular Weight386.58 g/mol
Exact Mass386.27
IUPAC Name(1R,9R,10R)-N-benzyl-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
SMILESc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIInChI=1S/C27H34N2/c1-2-6-20(7-3-1)18-28-23-12-11-22-16-26-24-8-4-5-13-27(24,25(22)17-23)14-15-29(26)19-21-9-10-21/h1-3,6-7,11-12,17,21,24,26,28H,4-5,8-10,13-16,18-19H2/t24-,26+,27+/m0/s1
InChIKeyCDLAPAAACNSKLQ-WYMJOSIYSA-N
XLogP5.77
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,9R,10R)-N-benzyl-17-(cyclopropylmethyl)-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-benzyl-17-(cyclopropylmethyl)-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-benzyl-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine (CID 44627790) is (1R,9R,10R)-N-benzyl-17-(cyclopropylmethyl)-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-benzyl-17-(cyclopropylmethyl)-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-benzyl-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine is c1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1.
What is the InChIKey of (1R,9R,10R)-N-benzyl-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The InChIKey is CDLAPAAACNSKLQ-WYMJOSIYSA-N. The full InChI is InChI=1S/C27H34N2/c1-2-6-20(7-3-1)18-28-23-12-11-22-16-26-24-8-4-5-13-27(24,25(22)17-23)14-15-29(26)19-21-9-10-21/h1-3,6-7,11-12,17,21,24,26,28H,4-5,8-10,13-16,18-19H2/t24-,26+,27+/m0/s1.
What are the key properties of (1R,9R,10R)-N-benzyl-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
(1R,9R,10R)-N-benzyl-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine has a molecular weight of 386.58 g/mol, XLogP of 5.77, 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-benzyl-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine is sourced from PubChem (CID 44627790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).