(1R,9R,10R)-5-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

C20H29NO — CID 66959799

IUPAC(1R,9R,10R)-5-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESCC(C)Cc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3
InChIInChI=1S/C20H29NO/c1-13(2)9-15-10-14-11-18-16-5-3-4-6-20(16,7-8-21-18)17(14)12-19(15)22/h10,12-13,16,18,21-22H,3-9,11H2,1-2H3/t16-,18+,20+/m0/s1
InChIKeyMTMRSBWTFUBTND-ILZDJORESA-N
MW299.46 g/mol
LogP3.94
Rot. Bonds2

About (1R,9R,10R)-5-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

(1R,9R,10R)-5-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (PubChem CID 66959799) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is (1R,9R,10R)-5-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol.

Molecular Properties

Compound Name(1R,9R,10R)-5-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
PubChem CID66959799
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name(1R,9R,10R)-5-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESCC(C)Cc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3
InChIInChI=1S/C20H29NO/c1-13(2)9-15-10-14-11-18-16-5-3-4-6-20(16,7-8-21-18)17(14)12-19(15)22/h10,12-13,16,18,21-22H,3-9,11H2,1-2H3/t16-,18+,20+/m0/s1
InChIKeyMTMRSBWTFUBTND-ILZDJORESA-N
XLogP3.94
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-5-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The IUPAC name of (1R,9R,10R)-5-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (CID 66959799) is (1R,9R,10R)-5-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol.
What is the SMILES notation for (1R,9R,10R)-5-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The canonical SMILES for (1R,9R,10R)-5-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is CC(C)Cc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3.
What is the InChIKey of (1R,9R,10R)-5-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The InChIKey is MTMRSBWTFUBTND-ILZDJORESA-N. The full InChI is InChI=1S/C20H29NO/c1-13(2)9-15-10-14-11-18-16-5-3-4-6-20(16,7-8-21-18)17(14)12-19(15)22/h10,12-13,16,18,21-22H,3-9,11H2,1-2H3/t16-,18+,20+/m0/s1.
What are the key properties of (1R,9R,10R)-5-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
(1R,9R,10R)-5-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol has a molecular weight of 299.46 g/mol, XLogP of 3.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-5-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is sourced from PubChem (CID 66959799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).