CID 156713812

C19H25BN4O3 — CID 156713812

IUPAC—
SMILESCC(C)NC(=O)N1CC2(CCC3(CC2)OB(O)c2cnc4[nH]ccc4c23)C1
InChIInChI=1S/C19H25BN4O3/c1-12(2)23-17(25)24-10-18(11-24)4-6-19(7-5-18)15-13-3-8-21-16(13)22-9-14(15)20(26)27-19/h3,8-9,12,26H,4-7,10-11H2,1-2H3,(H,21,22)(H,23,25)
InChIKeyKJVYIJUSLWLYQP-UHFFFAOYSA-N
MW368.25 g/mol
LogP1.47
Rot. Bonds1

About CID 156713812

CID 156713812 (PubChem CID 156713812) has the molecular formula C19H25BN4O3 and a molecular weight of 368.25 g/mol.

Molecular Properties

Compound NameCID 156713812
PubChem CID156713812
Molecular FormulaC19H25BN4O3
Molecular Weight368.25 g/mol
Exact Mass368.20
IUPAC Name—
SMILESCC(C)NC(=O)N1CC2(CCC3(CC2)OB(O)c2cnc4[nH]ccc4c23)C1
InChIInChI=1S/C19H25BN4O3/c1-12(2)23-17(25)24-10-18(11-24)4-6-19(7-5-18)15-13-3-8-21-16(13)22-9-14(15)20(26)27-19/h3,8-9,12,26H,4-7,10-11H2,1-2H3,(H,21,22)(H,23,25)
InChIKeyKJVYIJUSLWLYQP-UHFFFAOYSA-N
XLogP1.47
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1',1'-diethyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-cyclohexane]
CID 156713716
5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
CID 156713660
1'-ethylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
CID 156713759
1'-cyclohexylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
CID 156713701
CID 156713725
CID 156713725
N-[2-(5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]-1'-yl)ethylsulfanyl]methanamine
CID 156713806
CID 156713665
CID 156713665
5-hydroxy-1'-phenylsulfanylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
CID 156713799
5-hydroxy-3',3'-dipropylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,1'-cyclobutane]
CID 156713607
CID 156713575
CID 156713575
CID 156713785
CID 156713785
CID 156713710
CID 156713710

Frequently Asked Questions

What is the IUPAC name of CID 156713812?
The IUPAC name of CID 156713812 (CID 156713812) is not available.
What is the SMILES notation for CID 156713812?
The canonical SMILES for CID 156713812 is CC(C)NC(=O)N1CC2(CCC3(CC2)OB(O)c2cnc4[nH]ccc4c23)C1.
What is the InChIKey of CID 156713812?
The InChIKey is KJVYIJUSLWLYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN4O3/c1-12(2)23-17(25)24-10-18(11-24)4-6-19(7-5-18)15-13-3-8-21-16(13)22-9-14(15)20(26)27-19/h3,8-9,12,26H,4-7,10-11H2,1-2H3,(H,21,22)(H,23,25).
What are the key properties of CID 156713812?
CID 156713812 has a molecular weight of 368.25 g/mol, XLogP of 1.47, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156713812 is sourced from PubChem (CID 156713812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).