CID 158703686

C22H30BN2OS — CID 158703686

IUPAC—
SMILESCSC.Cc1cnc2c(c1)CC(=O)CC2.Cc1cnc2c(c1)CCCC2.[B]
InChIInChI=1S/C10H11NO.C10H13N.C2H6S.B/c1-7-4-8-5-9(12)2-3-10(8)11-6-7;1-8-6-9-4-2-3-5-10(9)11-7-8;1-3-2;/h4,6H,2-3,5H2,1H3;6-7H,2-5H2,1H3;1-2H3;
InChIKeyDBDMYCFLHDJRRA-UHFFFAOYSA-N
MW381.37 g/mol
LogP4.32
Rot. Bonds

About CID 158703686

CID 158703686 (PubChem CID 158703686) has the molecular formula C22H30BN2OS and a molecular weight of 381.37 g/mol.

Molecular Properties

Compound NameCID 158703686
PubChem CID158703686
Molecular FormulaC22H30BN2OS
Molecular Weight381.37 g/mol
Exact Mass381.22
IUPAC Name—
SMILESCSC.Cc1cnc2c(c1)CC(=O)CC2.Cc1cnc2c(c1)CCCC2.[B]
InChIInChI=1S/C10H11NO.C10H13N.C2H6S.B/c1-7-4-8-5-9(12)2-3-10(8)11-6-7;1-8-6-9-4-2-3-5-10(9)11-7-8;1-3-2;/h4,6H,2-3,5H2,1H3;6-7H,2-5H2,1H3;1-2H3;
InChIKeyDBDMYCFLHDJRRA-UHFFFAOYSA-N
XLogP4.32
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethane;3-methyl-5,6,7,8-tetrahydroquinoline
CID 143839109
3-methyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-7-ol
CID 90345823
2-methyl-7,8-dihydro-5H-quinazolin-6-one
CID 55254528
(E)-N-methoxy-3-methyl-6,8,9,10-tetrahydro-5H-cycloocta[b]pyridin-7-imine
CID 90345822
3-bromo-5,6,7,8-tetrahydroquinoline
CID 53485154
6,12,13,14,15-pentamethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
CID 20685236
3-fluoro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 133063202
3-methyl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
CID 142820616
molecular iodine;6,12,13,14,15-pentamethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
CID 161224076
(1R)-1-(5,6,7,8-tetrahydroquinolin-3-yl)ethanol
CID 124706347
3,7-dimethyl-6,8-dihydro-5H-1,7-naphthyridine
CID 59437026
13-chloro-6-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane
CID 142002514

Frequently Asked Questions

What is the IUPAC name of CID 158703686?
The IUPAC name of CID 158703686 (CID 158703686) is not available.
What is the SMILES notation for CID 158703686?
The canonical SMILES for CID 158703686 is CSC.Cc1cnc2c(c1)CC(=O)CC2.Cc1cnc2c(c1)CCCC2.[B].
What is the InChIKey of CID 158703686?
The InChIKey is DBDMYCFLHDJRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.C10H13N.C2H6S.B/c1-7-4-8-5-9(12)2-3-10(8)11-6-7;1-8-6-9-4-2-3-5-10(9)11-7-8;1-3-2;/h4,6H,2-3,5H2,1H3;6-7H,2-5H2,1H3;1-2H3;.
What are the key properties of CID 158703686?
CID 158703686 has a molecular weight of 381.37 g/mol, XLogP of 4.32, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158703686 is sourced from PubChem (CID 158703686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).