[(2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]pyrrolidin-2-yl]methanol

C19H26N6O — CID 136980316

IUPAC[(2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1CC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1
InChIInChI=1S/C19H26N6O/c26-11-15-2-1-9-24(15)10-13-3-5-14(6-4-13)17-18-16-7-8-20-19(16)21-12-25(18)23-22-17/h7-8,12-15,20,26H,1-6,9-11H2/t13?,14?,15-/m0/s1
InChIKeyJABYDOWYKXSOPZ-NRXISQOPSA-N
MW354.46 g/mol
LogP2.34
Rot. Bonds4

About [(2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]pyrrolidin-2-yl]methanol

[(2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]pyrrolidin-2-yl]methanol (PubChem CID 136980316) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is [(2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]pyrrolidin-2-yl]methanol
PubChem CID136980316
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name[(2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1CC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1
InChIInChI=1S/C19H26N6O/c26-11-15-2-1-9-24(15)10-13-3-5-14(6-4-13)17-18-16-7-8-20-19(16)21-12-25(18)23-22-17/h7-8,12-15,20,26H,1-6,9-11H2/t13?,14?,15-/m0/s1
InChIKeyJABYDOWYKXSOPZ-NRXISQOPSA-N
XLogP2.34
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]pyrrolidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]pyrrolidin-2-yl]methanol (CID 136980316) is [(2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1CC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1.
What is the InChIKey of [(2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]pyrrolidin-2-yl]methanol?
The InChIKey is JABYDOWYKXSOPZ-NRXISQOPSA-N. The full InChI is InChI=1S/C19H26N6O/c26-11-15-2-1-9-24(15)10-13-3-5-14(6-4-13)17-18-16-7-8-20-19(16)21-12-25(18)23-22-17/h7-8,12-15,20,26H,1-6,9-11H2/t13?,14?,15-/m0/s1.
What are the key properties of [(2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]pyrrolidin-2-yl]methanol has a molecular weight of 354.46 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 136980316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).