12-chloro-13-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile

C16H14ClN5O — CID 58365204

IUPAC12-chloro-13-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
SMILESC[C@]1(O)CCN(c2c(Cl)cnc3[nH]c4cnc(C#N)cc4c23)C1
InChIInChI=1S/C16H14ClN5O/c1-16(23)2-3-22(8-16)14-11(17)6-20-15-13(14)10-4-9(5-18)19-7-12(10)21-15/h4,6-7,23H,2-3,8H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeySNVOZACBGYAEBL-INIZCTEOSA-N
MW327.78 g/mol
LogP2.60
Rot. Bonds1

About 12-chloro-13-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile

12-chloro-13-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (PubChem CID 58365204) has the molecular formula C16H14ClN5O and a molecular weight of 327.78 g/mol. Its IUPAC name is 12-chloro-13-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-chloro-13-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
PubChem CID58365204
Molecular FormulaC16H14ClN5O
Molecular Weight327.78 g/mol
Exact Mass327.09
IUPAC Name12-chloro-13-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
SMILESC[C@]1(O)CCN(c2c(Cl)cnc3[nH]c4cnc(C#N)cc4c23)C1
InChIInChI=1S/C16H14ClN5O/c1-16(23)2-3-22(8-16)14-11(17)6-20-15-13(14)10-4-9(5-18)19-7-12(10)21-15/h4,6-7,23H,2-3,8H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeySNVOZACBGYAEBL-INIZCTEOSA-N
XLogP2.60
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 12-chloro-13-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-13-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The IUPAC name of 12-chloro-13-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (CID 58365204) is 12-chloro-13-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile.
What is the SMILES notation for 12-chloro-13-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The canonical SMILES for 12-chloro-13-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile is C[C@]1(O)CCN(c2c(Cl)cnc3[nH]c4cnc(C#N)cc4c23)C1.
What is the InChIKey of 12-chloro-13-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The InChIKey is SNVOZACBGYAEBL-INIZCTEOSA-N. The full InChI is InChI=1S/C16H14ClN5O/c1-16(23)2-3-22(8-16)14-11(17)6-20-15-13(14)10-4-9(5-18)19-7-12(10)21-15/h4,6-7,23H,2-3,8H2,1H3,(H,20,21)/t16-/m0/s1.
What are the key properties of 12-chloro-13-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
12-chloro-13-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile has a molecular weight of 327.78 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-13-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile is sourced from PubChem (CID 58365204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).