2-chloro-4-[3-methyl-8-[4-(4-oxopiperidine-1-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane;N-methylethanamine

C37H58ClN5O2 — CID 156709690

IUPAC2-chloro-4-[3-methyl-8-[4-(4-oxopiperidine-1-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane;N-methylethanamine
SMILESCC.CC.CC.CC1CC2(CCN(c3ccc(C(=O)N4CCC(=O)CC4)cc3)CC2)CN1c1ccc(C#N)c(Cl)c1.CCNC
InChIInChI=1S/C28H31ClN4O2.C3H9N.3C2H6/c1-20-17-28(19-33(20)24-7-4-22(18-30)26(29)16-24)10-14-31(15-11-28)23-5-2-21(3-6-23)27(35)32-12-8-25(34)9-13-32;1-3-4-2;3*1-2/h2-7,16,20H,8-15,17,19H2,1H3;4H,3H2,1-2H3;3*1-2H3
InChIKeyROENHGGKSVCOIY-UHFFFAOYSA-N
MW640.36 g/mol
LogP8.21
Rot. Bonds4

About 2-chloro-4-[3-methyl-8-[4-(4-oxopiperidine-1-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane;N-methylethanamine

2-chloro-4-[3-methyl-8-[4-(4-oxopiperidine-1-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane;N-methylethanamine (PubChem CID 156709690) has the molecular formula C37H58ClN5O2 and a molecular weight of 640.36 g/mol. Its IUPAC name is 2-chloro-4-[3-methyl-8-[4-(4-oxopiperidine-1-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane;N-methylethanamine.

Molecular Properties

Compound Name2-chloro-4-[3-methyl-8-[4-(4-oxopiperidine-1-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane;N-methylethanamine
PubChem CID156709690
Molecular FormulaC37H58ClN5O2
Molecular Weight640.36 g/mol
Exact Mass639.43
IUPAC Name2-chloro-4-[3-methyl-8-[4-(4-oxopiperidine-1-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane;N-methylethanamine
SMILESCC.CC.CC.CC1CC2(CCN(c3ccc(C(=O)N4CCC(=O)CC4)cc3)CC2)CN1c1ccc(C#N)c(Cl)c1.CCNC
InChIInChI=1S/C28H31ClN4O2.C3H9N.3C2H6/c1-20-17-28(19-33(20)24-7-4-22(18-30)26(29)16-24)10-14-31(15-11-28)23-5-2-21(3-6-23)27(35)32-12-8-25(34)9-13-32;1-3-4-2;3*1-2/h2-7,16,20H,8-15,17,19H2,1H3;4H,3H2,1-2H3;3*1-2H3
InChIKeyROENHGGKSVCOIY-UHFFFAOYSA-N
XLogP8.21
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.36
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-4-[3-methyl-8-[4-(4-oxopiperidine-1-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane;N-methylethanamine 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

2-chloro-4-[(3S)-3-methyl-8-[4-[4-[3-(methylamino)azetidin-1-yl]piperidine-1-carbonyl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
CID 164919609
2-chloro-4-[3-methyl-8-[4-[4-[3-(methylamino)azetidin-1-yl]piperidine-1-carbonyl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
CID 174240877
2-[4-[4-[2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperidin-1-yl]acetic acid
CID 174240882
2-[6-[[1-[4-[(3S)-2-(3-chloro-4-cyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]azetidin-3-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 164919579
2-chloro-4-[(3S)-8-[4-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3-oxopiperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
CID 168896774
2-chloro-4-[(3S)-8-[4-[4-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-3-yl]piperidin-4-yl]piperazine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
CID 164919835
2-chloro-4-[(3S)-8-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-methylamino]azetidin-1-yl]azetidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
CID 164919839
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
2-chloro-4-[(3S)-8-[2-[(3S)-3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]methyl]pyrrolidine-1-carbonyl]pyrimidin-5-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
CID 164919585
tert-butyl 4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazine-1-carboxylate
CID 171719635
tert-butyl 4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoate
CID 166046296
5-[3-[[1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperidin-4-yl]amino]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171719638

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-methyl-8-[4-(4-oxopiperidine-1-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane;N-methylethanamine?
The IUPAC name of 2-chloro-4-[3-methyl-8-[4-(4-oxopiperidine-1-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane;N-methylethanamine (CID 156709690) is 2-chloro-4-[3-methyl-8-[4-(4-oxopiperidine-1-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane;N-methylethanamine.
What is the SMILES notation for 2-chloro-4-[3-methyl-8-[4-(4-oxopiperidine-1-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane;N-methylethanamine?
The canonical SMILES for 2-chloro-4-[3-methyl-8-[4-(4-oxopiperidine-1-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane;N-methylethanamine is CC.CC.CC.CC1CC2(CCN(c3ccc(C(=O)N4CCC(=O)CC4)cc3)CC2)CN1c1ccc(C#N)c(Cl)c1.CCNC.
What is the InChIKey of 2-chloro-4-[3-methyl-8-[4-(4-oxopiperidine-1-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane;N-methylethanamine?
The InChIKey is ROENHGGKSVCOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O2.C3H9N.3C2H6/c1-20-17-28(19-33(20)24-7-4-22(18-30)26(29)16-24)10-14-31(15-11-28)23-5-2-21(3-6-23)27(35)32-12-8-25(34)9-13-32;1-3-4-2;3*1-2/h2-7,16,20H,8-15,17,19H2,1H3;4H,3H2,1-2H3;3*1-2H3.
What are the key properties of 2-chloro-4-[3-methyl-8-[4-(4-oxopiperidine-1-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane;N-methylethanamine?
2-chloro-4-[3-methyl-8-[4-(4-oxopiperidine-1-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane;N-methylethanamine has a molecular weight of 640.36 g/mol, XLogP of 8.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-methyl-8-[4-(4-oxopiperidine-1-carbonyl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile;ethane;N-methylethanamine is sourced from PubChem (CID 156709690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).