[(1R,9S,10S,12S,19S,20R)-8,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-trien-10-yl]methanol

C21H28N2O — CID 177464352

IUPAC[(1R,9S,10S,12S,19S,20R)-8,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-trien-10-yl]methanol
SMILESC[C@@H]1[C@]23CCCN4CC[C@@]5(c6ccccc6N(C)[C@]15[C@@H](CO)C2)[C@@H]43
InChIInChI=1S/C21H28N2O/c1-14-19-8-5-10-23-11-9-20(18(19)23)16-6-3-4-7-17(16)22(2)21(14,20)15(12-19)13-24/h3-4,6-7,14-15,18,24H,5,8-13H2,1-2H3/t14-,15-,18+,19+,20-,21+/m1/s1
InChIKeyAZRWVRBXCOXJLK-JZYIVEFVSA-N
MW324.47 g/mol
LogP2.63
Rot. Bonds1

About [(1R,9S,10S,12S,19S,20R)-8,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-trien-10-yl]methanol

[(1R,9S,10S,12S,19S,20R)-8,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-trien-10-yl]methanol (PubChem CID 177464352) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is [(1R,9S,10S,12S,19S,20R)-8,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-trien-10-yl]methanol.

Molecular Properties

Compound Name[(1R,9S,10S,12S,19S,20R)-8,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-trien-10-yl]methanol
PubChem CID177464352
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name[(1R,9S,10S,12S,19S,20R)-8,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-trien-10-yl]methanol
SMILESC[C@@H]1[C@]23CCCN4CC[C@@]5(c6ccccc6N(C)[C@]15[C@@H](CO)C2)[C@@H]43
InChIInChI=1S/C21H28N2O/c1-14-19-8-5-10-23-11-9-20(18(19)23)16-6-3-4-7-17(16)22(2)21(14,20)15(12-19)13-24/h3-4,6-7,14-15,18,24H,5,8-13H2,1-2H3/t14-,15-,18+,19+,20-,21+/m1/s1
InChIKeyAZRWVRBXCOXJLK-JZYIVEFVSA-N
XLogP2.63
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,9S,10S,12S,19S,20R)-8,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-trien-10-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,9S,10S,12S,19S,20R)-8,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-trien-10-yl]methanol?
The IUPAC name of [(1R,9S,10S,12S,19S,20R)-8,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-trien-10-yl]methanol (CID 177464352) is [(1R,9S,10S,12S,19S,20R)-8,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-trien-10-yl]methanol.
What is the SMILES notation for [(1R,9S,10S,12S,19S,20R)-8,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-trien-10-yl]methanol?
The canonical SMILES for [(1R,9S,10S,12S,19S,20R)-8,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-trien-10-yl]methanol is C[C@@H]1[C@]23CCCN4CC[C@@]5(c6ccccc6N(C)[C@]15[C@@H](CO)C2)[C@@H]43.
What is the InChIKey of [(1R,9S,10S,12S,19S,20R)-8,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-trien-10-yl]methanol?
The InChIKey is AZRWVRBXCOXJLK-JZYIVEFVSA-N. The full InChI is InChI=1S/C21H28N2O/c1-14-19-8-5-10-23-11-9-20(18(19)23)16-6-3-4-7-17(16)22(2)21(14,20)15(12-19)13-24/h3-4,6-7,14-15,18,24H,5,8-13H2,1-2H3/t14-,15-,18+,19+,20-,21+/m1/s1.
What are the key properties of [(1R,9S,10S,12S,19S,20R)-8,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-trien-10-yl]methanol?
[(1R,9S,10S,12S,19S,20R)-8,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-trien-10-yl]methanol has a molecular weight of 324.47 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S,10S,12S,19S,20R)-8,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-trien-10-yl]methanol is sourced from PubChem (CID 177464352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).