CID 169177735

C31H44B2FN3O7 — CID 169177735

IUPAC—
SMILES[B]C1C(O)C(NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(C)(O)CCC2(C)C)C(O)C(O)C1F.[B]c1nc(O)c(O)n1C
InChIInChI=1S/C27H39BFNO5.C4H5BN2O2/c1-15(10-11-18-17(3)27(6,35)13-12-26(18,4)5)8-7-9-16(2)14-19(31)30-22-23(32)20(28)21(29)24(33)25(22)34;1-7-3(9)2(8)6-4(7)5/h7-11,14,20-25,32-35H,12-13H2,1-6H3,(H,30,31);8-9H,1H3/b9-7+,11-10+,15-8+,16-14+;
InChIKeyNQADXFIXHXIIPC-SPCNRHPPSA-N
MW611.33 g/mol
LogP1.38
Rot. Bonds6

About CID 169177735

CID 169177735 (PubChem CID 169177735) has the molecular formula C31H44B2FN3O7 and a molecular weight of 611.33 g/mol.

Molecular Properties

Compound NameCID 169177735
PubChem CID169177735
Molecular FormulaC31H44B2FN3O7
Molecular Weight611.33 g/mol
Exact Mass611.33
IUPAC Name—
SMILES[B]C1C(O)C(NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(C)(O)CCC2(C)C)C(O)C(O)C1F.[B]c1nc(O)c(O)n1C
InChIInChI=1S/C27H39BFNO5.C4H5BN2O2/c1-15(10-11-18-17(3)27(6,35)13-12-26(18,4)5)8-7-9-16(2)14-19(31)30-22-23(32)20(28)21(29)24(33)25(22)34;1-7-3(9)2(8)6-4(7)5/h7-11,14,20-25,32-35H,12-13H2,1-6H3,(H,30,31);8-9H,1H3/b9-7+,11-10+,15-8+,16-14+;
InChIKeyNQADXFIXHXIIPC-SPCNRHPPSA-N
XLogP1.38
TPSA168.30 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.33
LogP ≤ 51.38
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'}

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Related Compounds

CID 169177749
CID 169177749
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
[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydro-1H-pyridin-5-yl)nona-2,4,6,8-tetraenoyl]amino]cyclohexyl] sulfamate
CID 143964042
(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 169177735?
The IUPAC name of CID 169177735 (CID 169177735) is not available.
What is the SMILES notation for CID 169177735?
The canonical SMILES for CID 169177735 is [B]C1C(O)C(NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(C)(O)CCC2(C)C)C(O)C(O)C1F.[B]c1nc(O)c(O)n1C.
What is the InChIKey of CID 169177735?
The InChIKey is NQADXFIXHXIIPC-SPCNRHPPSA-N. The full InChI is InChI=1S/C27H39BFNO5.C4H5BN2O2/c1-15(10-11-18-17(3)27(6,35)13-12-26(18,4)5)8-7-9-16(2)14-19(31)30-22-23(32)20(28)21(29)24(33)25(22)34;1-7-3(9)2(8)6-4(7)5/h7-11,14,20-25,32-35H,12-13H2,1-6H3,(H,30,31);8-9H,1H3/b9-7+,11-10+,15-8+,16-14+;.
What are the key properties of CID 169177735?
CID 169177735 has a molecular weight of 611.33 g/mol, XLogP of 1.38, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169177735 is sourced from PubChem (CID 169177735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).