3-chloro-5-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]pyridine-2-carbonitrile

C17H16ClN3O4 — CID 91555791

IUPAC3-chloro-5-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]pyridine-2-carbonitrile
SMILESC[C@@]12C[C@H](O)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1cnc(C#N)c(Cl)c1)O2
InChIInChI=1S/C17H16ClN3O4/c1-16-5-11(22)17(25-16)2-3-24-15-13(17)12(16)14(23)21(15)8-4-9(18)10(6-19)20-7-8/h4,7,11-13,15,22H,2-3,5H2,1H3/t11-,12+,13-,15-,16+,17-/m0/s1
InChIKeyJUJJRBZXHBROSP-YMWMKHGGSA-N
MW361.79 g/mol
LogP1.22
Rot. Bonds1

About 3-chloro-5-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]pyridine-2-carbonitrile

3-chloro-5-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]pyridine-2-carbonitrile (PubChem CID 91555791) has the molecular formula C17H16ClN3O4 and a molecular weight of 361.79 g/mol. Its IUPAC name is 3-chloro-5-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]pyridine-2-carbonitrile
PubChem CID91555791
Molecular FormulaC17H16ClN3O4
Molecular Weight361.79 g/mol
Exact Mass361.08
IUPAC Name3-chloro-5-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]pyridine-2-carbonitrile
SMILESC[C@@]12C[C@H](O)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1cnc(C#N)c(Cl)c1)O2
InChIInChI=1S/C17H16ClN3O4/c1-16-5-11(22)17(25-16)2-3-24-15-13(17)12(16)14(23)21(15)8-4-9(18)10(6-19)20-7-8/h4,7,11-13,15,22H,2-3,5H2,1H3/t11-,12+,13-,15-,16+,17-/m0/s1
InChIKeyJUJJRBZXHBROSP-YMWMKHGGSA-N
XLogP1.22
TPSA95.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-chloro-5-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]pyridine-2-carbonitrile?
The IUPAC name of 3-chloro-5-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]pyridine-2-carbonitrile (CID 91555791) is 3-chloro-5-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-chloro-5-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]pyridine-2-carbonitrile?
The canonical SMILES for 3-chloro-5-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]pyridine-2-carbonitrile is C[C@@]12C[C@H](O)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1cnc(C#N)c(Cl)c1)O2.
What is the InChIKey of 3-chloro-5-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]pyridine-2-carbonitrile?
The InChIKey is JUJJRBZXHBROSP-YMWMKHGGSA-N. The full InChI is InChI=1S/C17H16ClN3O4/c1-16-5-11(22)17(25-16)2-3-24-15-13(17)12(16)14(23)21(15)8-4-9(18)10(6-19)20-7-8/h4,7,11-13,15,22H,2-3,5H2,1H3/t11-,12+,13-,15-,16+,17-/m0/s1.
What are the key properties of 3-chloro-5-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]pyridine-2-carbonitrile?
3-chloro-5-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]pyridine-2-carbonitrile has a molecular weight of 361.79 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 91555791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).