(1S)-1-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)propan-1-ol

C17H22N4O — CID 71681536

IUPAC(1S)-1-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)propan-1-ol
SMILESCC[C@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIInChI=1S/C17H22N4O/c1-2-14(22)17-20-13-10-19-16-12(8-9-18-16)15(13)21(17)11-6-4-3-5-7-11/h8-11,14,22H,2-7H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyHHCLTHAKVRSHMV-AWEZNQCLSA-N
MW298.39 g/mol
LogP3.86
Rot. Bonds3

About (1S)-1-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)propan-1-ol

(1S)-1-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)propan-1-ol (PubChem CID 71681536) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is (1S)-1-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)propan-1-ol.

Molecular Properties

Compound Name(1S)-1-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)propan-1-ol
PubChem CID71681536
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name(1S)-1-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)propan-1-ol
SMILESCC[C@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIInChI=1S/C17H22N4O/c1-2-14(22)17-20-13-10-19-16-12(8-9-18-16)15(13)21(17)11-6-4-3-5-7-11/h8-11,14,22H,2-7H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyHHCLTHAKVRSHMV-AWEZNQCLSA-N
XLogP3.86
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)propan-1-ol?
The IUPAC name of (1S)-1-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)propan-1-ol (CID 71681536) is (1S)-1-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)propan-1-ol.
What is the SMILES notation for (1S)-1-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)propan-1-ol?
The canonical SMILES for (1S)-1-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)propan-1-ol is CC[C@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1.
What is the InChIKey of (1S)-1-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)propan-1-ol?
The InChIKey is HHCLTHAKVRSHMV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N4O/c1-2-14(22)17-20-13-10-19-16-12(8-9-18-16)15(13)21(17)11-6-4-3-5-7-11/h8-11,14,22H,2-7H2,1H3,(H,18,19)/t14-/m0/s1.
What are the key properties of (1S)-1-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)propan-1-ol?
(1S)-1-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)propan-1-ol has a molecular weight of 298.39 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)propan-1-ol is sourced from PubChem (CID 71681536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).