3-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-3-oxopropanenitrile

C18H20N6O2 — CID 58395380

IUPAC3-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-3-oxopropanenitrile
SMILESC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCN(C(=O)CC#N)C1
InChIInChI=1S/C18H20N6O2/c1-11(25)18-22-14-9-21-17-13(5-7-20-17)16(14)24(18)12-3-2-8-23(10-12)15(26)4-6-19/h5,7,9,11-12,25H,2-4,8,10H2,1H3,(H,20,21)/t11-,12-/m1/s1
InChIKeyBKVMTNCJXJBZBI-VXGBXAGGSA-N
MW352.40 g/mol
LogP2.04
Rot. Bonds3

About 3-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-3-oxopropanenitrile

3-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 58395380) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 3-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID58395380
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name3-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-3-oxopropanenitrile
SMILESC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCN(C(=O)CC#N)C1
InChIInChI=1S/C18H20N6O2/c1-11(25)18-22-14-9-21-17-13(5-7-20-17)16(14)24(18)12-3-2-8-23(10-12)15(26)4-6-19/h5,7,9,11-12,25H,2-4,8,10H2,1H3,(H,20,21)/t11-,12-/m1/s1
InChIKeyBKVMTNCJXJBZBI-VXGBXAGGSA-N
XLogP2.04
TPSA110.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-3-oxopropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-3-oxopropanenitrile (CID 58395380) is 3-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-3-oxopropanenitrile is C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCN(C(=O)CC#N)C1.
What is the InChIKey of 3-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is BKVMTNCJXJBZBI-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-11(25)18-22-14-9-21-17-13(5-7-20-17)16(14)24(18)12-3-2-8-23(10-12)15(26)4-6-19/h5,7,9,11-12,25H,2-4,8,10H2,1H3,(H,20,21)/t11-,12-/m1/s1.
What are the key properties of 3-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 352.40 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 58395380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).