CID 169177749

C29H38B2FN3O7 — CID 169177749

IUPAC—
SMILES[B]c1nc(O)c([B])n1C1(O)CCC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC2C(O)C(O)C(F)C(O)C2O)=C1C
InChIInChI=1S/C29H38B2FN3O7/c1-14(7-6-8-15(2)13-18(36)33-20-23(39)21(37)19(32)22(38)24(20)40)9-10-17-16(3)29(42,12-11-28(17,4)5)35-25(30)26(41)34-27(35)31/h6-10,13,19-24,37-42H,11-12H2,1-5H3,(H,33,36)/b8-6+,10-9+,14-7+,15-13+
InChIKeyFJPVQRUPNKSJNU-FRCNGJHJSA-N
MW581.26 g/mol
LogP-0.76
Rot. Bonds7

About CID 169177749

CID 169177749 (PubChem CID 169177749) has the molecular formula C29H38B2FN3O7 and a molecular weight of 581.26 g/mol.

Molecular Properties

Compound NameCID 169177749
PubChem CID169177749
Molecular FormulaC29H38B2FN3O7
Molecular Weight581.26 g/mol
Exact Mass581.29
IUPAC Name—
SMILES[B]c1nc(O)c([B])n1C1(O)CCC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC2C(O)C(O)C(F)C(O)C2O)=C1C
InChIInChI=1S/C29H38B2FN3O7/c1-14(7-6-8-15(2)13-18(36)33-20-23(39)21(37)19(32)22(38)24(20)40)9-10-17-16(3)29(42,12-11-28(17,4)5)35-25(30)26(41)34-27(35)31/h6-10,13,19-24,37-42H,11-12H2,1-5H3,(H,33,36)/b8-6+,10-9+,14-7+,15-13+
InChIKeyFJPVQRUPNKSJNU-FRCNGJHJSA-N
XLogP-0.76
TPSA168.30 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.26
LogP ≤ 5-0.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze CID 169177749 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 169177735
CID 169177735
CID 169177734
CID 169177734
(2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-9-[3-hydroxy-3-(3-imidazol-1-ylpropyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide
CID 169177722
(2E,4E,6E,8E)-N-[(1R,2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]cyclohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 177471583
(2E,4E,6E,8E)-N,3,7-trimethyl-9-(2,3,6,6-tetramethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 89078865
(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal
CID 6029647
(2Z,4E,6E,8E)-9-[(3S)-3-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal
CID 177476454
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 71749631
3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 57369186
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl iodide
CID 89435717
(2E,4E,6E,8E)-N-(4-aminophenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 23434925
(2E,4E,6E,8E)-1-(4-hydroxypiperidin-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
CID 56673340

Frequently Asked Questions

What is the IUPAC name of CID 169177749?
The IUPAC name of CID 169177749 (CID 169177749) is not available.
What is the SMILES notation for CID 169177749?
The canonical SMILES for CID 169177749 is [B]c1nc(O)c([B])n1C1(O)CCC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC2C(O)C(O)C(F)C(O)C2O)=C1C.
What is the InChIKey of CID 169177749?
The InChIKey is FJPVQRUPNKSJNU-FRCNGJHJSA-N. The full InChI is InChI=1S/C29H38B2FN3O7/c1-14(7-6-8-15(2)13-18(36)33-20-23(39)21(37)19(32)22(38)24(20)40)9-10-17-16(3)29(42,12-11-28(17,4)5)35-25(30)26(41)34-27(35)31/h6-10,13,19-24,37-42H,11-12H2,1-5H3,(H,33,36)/b8-6+,10-9+,14-7+,15-13+.
What are the key properties of CID 169177749?
CID 169177749 has a molecular weight of 581.26 g/mol, XLogP of -0.76, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169177749 is sourced from PubChem (CID 169177749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).