2-chloro-4-[3-methyl-8-[(3Z)-5-methylhexa-1,3-dien-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane

C25H36ClN3 — CID 164919678

IUPAC2-chloro-4-[3-methyl-8-[(3Z)-5-methylhexa-1,3-dien-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane
SMILESC=C(/C=C\C(C)C)N1CCC2(CC1)CC(C)N(c1ccc(C#N)c(Cl)c1)C2.CC
InChIInChI=1S/C23H30ClN3.C2H6/c1-17(2)5-6-18(3)26-11-9-23(10-12-26)14-19(4)27(16-23)21-8-7-20(15-25)22(24)13-21;1-2/h5-8,13,17,19H,3,9-12,14,16H2,1-2,4H3;1-2H3/b6-5-;
InChIKeyNKTUPQRCVUEQBD-YSMBQZINSA-N
MW414.04 g/mol
LogP6.64
Rot. Bonds4

About 2-chloro-4-[3-methyl-8-[(3Z)-5-methylhexa-1,3-dien-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane

2-chloro-4-[3-methyl-8-[(3Z)-5-methylhexa-1,3-dien-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane (PubChem CID 164919678) has the molecular formula C25H36ClN3 and a molecular weight of 414.04 g/mol. Its IUPAC name is 2-chloro-4-[3-methyl-8-[(3Z)-5-methylhexa-1,3-dien-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane.

Molecular Properties

Compound Name2-chloro-4-[3-methyl-8-[(3Z)-5-methylhexa-1,3-dien-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane
PubChem CID164919678
Molecular FormulaC25H36ClN3
Molecular Weight414.04 g/mol
Exact Mass413.26
IUPAC Name2-chloro-4-[3-methyl-8-[(3Z)-5-methylhexa-1,3-dien-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane
SMILESC=C(/C=C\C(C)C)N1CCC2(CC1)CC(C)N(c1ccc(C#N)c(Cl)c1)C2.CC
InChIInChI=1S/C23H30ClN3.C2H6/c1-17(2)5-6-18(3)26-11-9-23(10-12-26)14-19(4)27(16-23)21-8-7-20(15-25)22(24)13-21;1-2/h5-8,13,17,19H,3,9-12,14,16H2,1-2,4H3;1-2H3/b6-5-;
InChIKeyNKTUPQRCVUEQBD-YSMBQZINSA-N
XLogP6.64
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.04
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-methyl-8-[(3Z)-5-methylhexa-1,3-dien-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane?
The IUPAC name of 2-chloro-4-[3-methyl-8-[(3Z)-5-methylhexa-1,3-dien-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane (CID 164919678) is 2-chloro-4-[3-methyl-8-[(3Z)-5-methylhexa-1,3-dien-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane.
What is the SMILES notation for 2-chloro-4-[3-methyl-8-[(3Z)-5-methylhexa-1,3-dien-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane?
The canonical SMILES for 2-chloro-4-[3-methyl-8-[(3Z)-5-methylhexa-1,3-dien-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane is C=C(/C=C\C(C)C)N1CCC2(CC1)CC(C)N(c1ccc(C#N)c(Cl)c1)C2.CC.
What is the InChIKey of 2-chloro-4-[3-methyl-8-[(3Z)-5-methylhexa-1,3-dien-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane?
The InChIKey is NKTUPQRCVUEQBD-YSMBQZINSA-N. The full InChI is InChI=1S/C23H30ClN3.C2H6/c1-17(2)5-6-18(3)26-11-9-23(10-12-26)14-19(4)27(16-23)21-8-7-20(15-25)22(24)13-21;1-2/h5-8,13,17,19H,3,9-12,14,16H2,1-2,4H3;1-2H3/b6-5-;.
What are the key properties of 2-chloro-4-[3-methyl-8-[(3Z)-5-methylhexa-1,3-dien-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane?
2-chloro-4-[3-methyl-8-[(3Z)-5-methylhexa-1,3-dien-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane has a molecular weight of 414.04 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-methyl-8-[(3Z)-5-methylhexa-1,3-dien-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane is sourced from PubChem (CID 164919678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).