CID 170726825

C18H27KN4O — CID 170726825

IUPAC—
SMILESC=CC1COc2nc(C)cc3n[c-]nc(c23)N1CC.CC.CC.[K+]
InChIInChI=1S/C14H15N4O.2C2H6.K/c1-4-10-7-19-14-12-11(6-9(3)17-14)15-8-16-13(12)18(10)5-2;2*1-2;/h4,6,10H,1,5,7H2,2-3H3;2*1-2H3;/q-1;;;+1
InChIKeyQESYPDAKIRXIPP-UHFFFAOYSA-N
MW354.54 g/mol
LogP0.96
Rot. Bonds2

About CID 170726825

CID 170726825 (PubChem CID 170726825) has the molecular formula C18H27KN4O and a molecular weight of 354.54 g/mol.

Molecular Properties

Compound NameCID 170726825
PubChem CID170726825
Molecular FormulaC18H27KN4O
Molecular Weight354.54 g/mol
Exact Mass354.18
IUPAC Name—
SMILESC=CC1COc2nc(C)cc3n[c-]nc(c23)N1CC.CC.CC.[K+]
InChIInChI=1S/C14H15N4O.2C2H6.K/c1-4-10-7-19-14-12-11(6-9(3)17-14)15-8-16-13(12)18(10)5-2;2*1-2;/h4,6,10H,1,5,7H2,2-3H3;2*1-2H3;/q-1;;;+1
InChIKeyQESYPDAKIRXIPP-UHFFFAOYSA-N
XLogP0.96
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethane;(12S)-13-ethyl-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 170726652
(12S)-13-ethyl-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 170726653
3,7,12,13-tetramethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 170726457
(12S)-7,12-dimethyl-13-(oxetan-3-yl)-3-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane
CID 170727015
12,16-dimethyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carbonitrile;ethane
CID 170726422
ethane;4-(2-ethyl-5-methoxy-7-methylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane
CID 170726676
ethane;4-(5-ethyl-2-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-7-one
CID 172597651
4-(2-fluoro-5,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)morpholine
CID 172597684
4-(azepan-1-yl)-5-ethyl-2,7-dimethylpyrido[4,3-d]pyrimidine
CID 172597481
11,15-dimethyl-7-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,5.013,17]heptadeca-1(16),9,11,13(17),14-pentaene;ethane
CID 172597557
13,17-dimethyl-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-one;ethane
CID 172597517
ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane
CID 170726894

Frequently Asked Questions

What is the IUPAC name of CID 170726825?
The IUPAC name of CID 170726825 (CID 170726825) is not available.
What is the SMILES notation for CID 170726825?
The canonical SMILES for CID 170726825 is C=CC1COc2nc(C)cc3n[c-]nc(c23)N1CC.CC.CC.[K+].
What is the InChIKey of CID 170726825?
The InChIKey is QESYPDAKIRXIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N4O.2C2H6.K/c1-4-10-7-19-14-12-11(6-9(3)17-14)15-8-16-13(12)18(10)5-2;2*1-2;/h4,6,10H,1,5,7H2,2-3H3;2*1-2H3;/q-1;;;+1.
What are the key properties of CID 170726825?
CID 170726825 has a molecular weight of 354.54 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170726825 is sourced from PubChem (CID 170726825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).