[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

C25H39N3O4S — CID 143964042

IUPAC[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
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC2CCC(OS(N)(=O)=O)CC2)C(C)(C)CCN1
InChIInChI=1S/C25H39N3O4S/c1-18(9-14-23-20(3)27-16-15-25(23,4)5)7-6-8-19(2)17-24(29)28-21-10-12-22(13-11-21)32-33(26,30)31/h6-9,14,17,21-22,27H,10-13,15-16H2,1-5H3,(H,28,29)(H2,26,30,31)/b8-6+,14-9+,18-7+,19-17+
InChIKeyWXTVBEFXYYAMPA-KFJFTADJSA-N
MW477.67 g/mol
LogP3.93
Rot. Bonds8

About [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

[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 (PubChem CID 143964042) has the molecular formula C25H39N3O4S and a molecular weight of 477.67 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID143964042
Molecular FormulaC25H39N3O4S
Molecular Weight477.67 g/mol
Exact Mass477.27
IUPAC Name[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
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC2CCC(OS(N)(=O)=O)CC2)C(C)(C)CCN1
InChIInChI=1S/C25H39N3O4S/c1-18(9-14-23-20(3)27-16-15-25(23,4)5)7-6-8-19(2)17-24(29)28-21-10-12-22(13-11-21)32-33(26,30)31/h6-9,14,17,21-22,27H,10-13,15-16H2,1-5H3,(H,28,29)(H2,26,30,31)/b8-6+,14-9+,18-7+,19-17+
InChIKeyWXTVBEFXYYAMPA-KFJFTADJSA-N
XLogP3.93
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.67
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

(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)-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)-9-(3-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 87662373
(2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-methoxy-3-oxopropane-1-sulfonic acid
CID 58619769
ethyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-hydroxypropanoate
CID 44592752
methyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoate
CID 11617948
CID 169177734
CID 169177734
(2R)-3-amino-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxopropane-1-sulfonic acid
CID 58619773
(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
3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 57369186

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC2CCC(OS(N)(=O)=O)CC2)C(C)(C)CCN1.
What is the InChIKey of [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?
The InChIKey is WXTVBEFXYYAMPA-KFJFTADJSA-N. The full InChI is InChI=1S/C25H39N3O4S/c1-18(9-14-23-20(3)27-16-15-25(23,4)5)7-6-8-19(2)17-24(29)28-21-10-12-22(13-11-21)32-33(26,30)31/h6-9,14,17,21-22,27H,10-13,15-16H2,1-5H3,(H,28,29)(H2,26,30,31)/b8-6+,14-9+,18-7+,19-17+.
What are the key properties of [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?
[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 has a molecular weight of 477.67 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 143964042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).