6-[4-[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]pyridine-2-carbonitrile;(1R)-1-(3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)ethanol

C36H40N12O2 — CID 67346131

IUPAC6-[4-[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]pyridine-2-carbonitrile;(1R)-1-(3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)ethanol
SMILESC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCN(c2cccc(C#N)n2)CC1.C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCNCC1
InChIInChI=1S/C21H21N7O.C15H19N5O/c1-13(29)21-26-17-12-24-20-16(5-8-23-20)19(17)28(21)15-6-9-27(10-7-15)18-4-2-3-14(11-22)25-18;1-9(21)15-19-12-8-18-14-11(4-7-17-14)13(12)20(15)10-2-5-16-6-3-10/h2-5,8,12-13,15,29H,6-7,9-10H2,1H3,(H,23,24);4,7-10,16,21H,2-3,5-6H2,1H3,(H,17,18)/t13-;9-/m11/s1
InChIKeyCKKRZLANUKWNKM-SAOVDYCISA-N
MW672.80 g/mol
LogP4.96
Rot. Bonds5

About 6-[4-[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]pyridine-2-carbonitrile;(1R)-1-(3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)ethanol

6-[4-[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]pyridine-2-carbonitrile;(1R)-1-(3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)ethanol (PubChem CID 67346131) has the molecular formula C36H40N12O2 and a molecular weight of 672.80 g/mol. Its IUPAC name is 6-[4-[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]pyridine-2-carbonitrile;(1R)-1-(3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)ethanol.

Molecular Properties

Compound Name6-[4-[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]pyridine-2-carbonitrile;(1R)-1-(3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)ethanol
PubChem CID67346131
Molecular FormulaC36H40N12O2
Molecular Weight672.80 g/mol
Exact Mass672.34
IUPAC Name6-[4-[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]pyridine-2-carbonitrile;(1R)-1-(3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)ethanol
SMILESC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCN(c2cccc(C#N)n2)CC1.C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCNCC1
InChIInChI=1S/C21H21N7O.C15H19N5O/c1-13(29)21-26-17-12-24-20-16(5-8-23-20)19(17)28(21)15-6-9-27(10-7-15)18-4-2-3-14(11-22)25-18;1-9(21)15-19-12-8-18-14-11(4-7-17-14)13(12)20(15)10-2-5-16-6-3-10/h2-5,8,12-13,15,29H,6-7,9-10H2,1H3,(H,23,24);4,7-10,16,21H,2-3,5-6H2,1H3,(H,17,18)/t13-;9-/m11/s1
InChIKeyCKKRZLANUKWNKM-SAOVDYCISA-N
XLogP4.96
TPSA185.41 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.80
LogP ≤ 54.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 6-[4-[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]pyridine-2-carbonitrile;(1R)-1-(3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[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]pyridine-2-carbonitrile;(1R)-1-(3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)ethanol?
The IUPAC name of 6-[4-[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]pyridine-2-carbonitrile;(1R)-1-(3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)ethanol (CID 67346131) is 6-[4-[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]pyridine-2-carbonitrile;(1R)-1-(3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)ethanol.
What is the SMILES notation for 6-[4-[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]pyridine-2-carbonitrile;(1R)-1-(3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)ethanol?
The canonical SMILES for 6-[4-[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]pyridine-2-carbonitrile;(1R)-1-(3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)ethanol is C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCN(c2cccc(C#N)n2)CC1.C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCNCC1.
What is the InChIKey of 6-[4-[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]pyridine-2-carbonitrile;(1R)-1-(3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)ethanol?
The InChIKey is CKKRZLANUKWNKM-SAOVDYCISA-N. The full InChI is InChI=1S/C21H21N7O.C15H19N5O/c1-13(29)21-26-17-12-24-20-16(5-8-23-20)19(17)28(21)15-6-9-27(10-7-15)18-4-2-3-14(11-22)25-18;1-9(21)15-19-12-8-18-14-11(4-7-17-14)13(12)20(15)10-2-5-16-6-3-10/h2-5,8,12-13,15,29H,6-7,9-10H2,1H3,(H,23,24);4,7-10,16,21H,2-3,5-6H2,1H3,(H,17,18)/t13-;9-/m11/s1.
What are the key properties of 6-[4-[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]pyridine-2-carbonitrile;(1R)-1-(3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)ethanol?
6-[4-[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]pyridine-2-carbonitrile;(1R)-1-(3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)ethanol has a molecular weight of 672.80 g/mol, XLogP of 4.96, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[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]pyridine-2-carbonitrile;(1R)-1-(3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)ethanol is sourced from PubChem (CID 67346131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).