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

C29H36N2O2 — CID 57412850

IUPAC(1R,9R,10R)-N-(1,3-benzodioxol-5-ylmethyl)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
SMILESc1cc2c(cc1CNc1ccc3c(c1)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)OCO2
InChIInChI=1S/C29H36N2O2/c1-2-11-29-12-13-31(18-20-4-3-5-20)26(24(29)6-1)15-22-8-9-23(16-25(22)29)30-17-21-7-10-27-28(14-21)33-19-32-27/h7-10,14,16,20,24,26,30H,1-6,11-13,15,17-19H2/t24-,26+,29+/m0/s1
InChIKeyJSKRFEDZROYDSL-IHTKTJBKSA-N
MW444.62 g/mol
LogP5.89
Rot. Bonds5

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

(1R,9R,10R)-N-(1,3-benzodioxol-5-ylmethyl)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine (PubChem CID 57412850) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is (1R,9R,10R)-N-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
PubChem CID57412850
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Name(1R,9R,10R)-N-(1,3-benzodioxol-5-ylmethyl)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
SMILESc1cc2c(cc1CNc1ccc3c(c1)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)OCO2
InChIInChI=1S/C29H36N2O2/c1-2-11-29-12-13-31(18-20-4-3-5-20)26(24(29)6-1)15-22-8-9-23(16-25(22)29)30-17-21-7-10-27-28(14-21)33-19-32-27/h7-10,14,16,20,24,26,30H,1-6,11-13,15,17-19H2/t24-,26+,29+/m0/s1
InChIKeyJSKRFEDZROYDSL-IHTKTJBKSA-N
XLogP5.89
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,9R,10R)-N-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine (CID 57412850) is (1R,9R,10R)-N-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine is c1cc2c(cc1CNc1ccc3c(c1)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)OCO2.
What is the InChIKey of (1R,9R,10R)-N-(1,3-benzodioxol-5-ylmethyl)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The InChIKey is JSKRFEDZROYDSL-IHTKTJBKSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-2-11-29-12-13-31(18-20-4-3-5-20)26(24(29)6-1)15-22-8-9-23(16-25(22)29)30-17-21-7-10-27-28(14-21)33-19-32-27/h7-10,14,16,20,24,26,30H,1-6,11-13,15,17-19H2/t24-,26+,29+/m0/s1.
What are the key properties of (1R,9R,10R)-N-(1,3-benzodioxol-5-ylmethyl)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
(1R,9R,10R)-N-(1,3-benzodioxol-5-ylmethyl)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine has a molecular weight of 444.62 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-N-(1,3-benzodioxol-5-ylmethyl)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine is sourced from PubChem (CID 57412850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).