CID 89143390

C29H35BN2O4 — CID 89143390

IUPAC—
SMILES[B]c1c(O)cc2c(c1O)N(C)c1c(O)cccc1C(=O)N2C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C29H35BN2O4/c1-18(2)9-6-10-19(3)11-7-12-20(4)15-16-32-22-17-24(34)25(30)28(35)27(22)31(5)26-21(29(32)36)13-8-14-23(26)33/h8-9,11,13-15,17,33-35H,6-7,10,12,16H2,1-5H3/b19-11+,20-15+
InChIKeyGMYYMQRNVHNRQF-NKFKFSAASA-N
MW486.42 g/mol
LogP5.74
Rot. Bonds8

About CID 89143390

CID 89143390 (PubChem CID 89143390) has the molecular formula C29H35BN2O4 and a molecular weight of 486.42 g/mol.

Molecular Properties

Compound NameCID 89143390
PubChem CID89143390
Molecular FormulaC29H35BN2O4
Molecular Weight486.42 g/mol
Exact Mass486.27
IUPAC Name—
SMILES[B]c1c(O)cc2c(c1O)N(C)c1c(O)cccc1C(=O)N2C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C29H35BN2O4/c1-18(2)9-6-10-19(3)11-7-12-20(4)15-16-32-22-17-24(34)25(30)28(35)27(22)31(5)26-21(29(32)36)13-8-14-23(26)33/h8-9,11,13-15,17,33-35H,6-7,10,12,16H2,1-5H3/b19-11+,20-15+
InChIKeyGMYYMQRNVHNRQF-NKFKFSAASA-N
XLogP5.74
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.42
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3,10-trihydroxy-11-methyl-5-(3,7,11-trimethyldodeca-2,6-dienyl)benzo[b][1,4]benzodiazepin-6-one
CID 91322282
1,3,10-trihydroxy-11-(2-methylbutyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one
CID 11504723
[3-acetyloxy-1,11-dimethyl-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-10-yl] acetate
CID 143942417
[1-acetyloxy-10,11-dimethyl-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-3-yl] acetate
CID 91486836
2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione
CID 13123287
methane;1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
CID 161286673
2-bromo-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6-dienyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-methyl-5-[(E)-3,7,11-trimethyldodec-2-enyl]benzo[b][1,4]benzodiazepin-6-one;1,3,10-trihydroxy-11-(trideuteriomethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one
CID 157157161
[11-acetyl-1,3-diacetyloxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-10-yl] acetate
CID 10349068
4-chloro-1,3,10-trihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one
CID 68540686
[11-ethyl-6-oxo-1,3-diphosphonooxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate
CID 87736477
azane;[3,10-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-1-yl] dihydrogen phosphate
CID 173148292
3-hydroxy-10-methoxy-1-methyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-6-one
CID 91123674

Frequently Asked Questions

What is the IUPAC name of CID 89143390?
The IUPAC name of CID 89143390 (CID 89143390) is not available.
What is the SMILES notation for CID 89143390?
The canonical SMILES for CID 89143390 is [B]c1c(O)cc2c(c1O)N(C)c1c(O)cccc1C(=O)N2C/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of CID 89143390?
The InChIKey is GMYYMQRNVHNRQF-NKFKFSAASA-N. The full InChI is InChI=1S/C29H35BN2O4/c1-18(2)9-6-10-19(3)11-7-12-20(4)15-16-32-22-17-24(34)25(30)28(35)27(22)31(5)26-21(29(32)36)13-8-14-23(26)33/h8-9,11,13-15,17,33-35H,6-7,10,12,16H2,1-5H3/b19-11+,20-15+.
What are the key properties of CID 89143390?
CID 89143390 has a molecular weight of 486.42 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89143390 is sourced from PubChem (CID 89143390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).