3-[6-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine

C31H49N5 — CID 177020832

IUPAC3-[6-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine
SMILESC=CCCC(C(=C)NC)c1nn(C)c2cc(N3CCN([C@@H](C)CCCC4CCCCC4)CC3)ccc12
InChIInChI=1S/C31H49N5/c1-6-7-16-28(25(3)32-4)31-29-18-17-27(23-30(29)34(5)33-31)36-21-19-35(20-22-36)24(2)12-11-15-26-13-9-8-10-14-26/h6,17-18,23-24,26,28,32H,1,3,7-16,19-22H2,2,4-5H3/t24-,28?/m0/s1
InChIKeyYQRVPTMFMZBIPR-ZZDYIDRTSA-N
MW491.77 g/mol
LogP6.62
Rot. Bonds12

About 3-[6-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine

3-[6-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine (PubChem CID 177020832) has the molecular formula C31H49N5 and a molecular weight of 491.77 g/mol. Its IUPAC name is 3-[6-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine.

Molecular Properties

Compound Name3-[6-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine
PubChem CID177020832
Molecular FormulaC31H49N5
Molecular Weight491.77 g/mol
Exact Mass491.40
IUPAC Name3-[6-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine
SMILESC=CCCC(C(=C)NC)c1nn(C)c2cc(N3CCN([C@@H](C)CCCC4CCCCC4)CC3)ccc12
InChIInChI=1S/C31H49N5/c1-6-7-16-28(25(3)32-4)31-29-18-17-27(23-30(29)34(5)33-31)36-21-19-35(20-22-36)24(2)12-11-15-26-13-9-8-10-14-26/h6,17-18,23-24,26,28,32H,1,3,7-16,19-22H2,2,4-5H3/t24-,28?/m0/s1
InChIKeyYQRVPTMFMZBIPR-ZZDYIDRTSA-N
XLogP6.62
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.77
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine
CID 177020713
methyl 4-[[1-[1-methyl-3-[1-(methylamino)-1-oxohex-5-en-2-yl]indazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 178161043
ethane;methanol;2-[1-[1-methyl-3-[5-(methylamino)-1,5-dioxopentan-2-yl]indazol-6-yl]piperidin-4-yl]acetic acid
CID 156799215
6-(4-butan-2-ylpiperazin-1-yl)-3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazole
CID 177020860
3-[6-[4-(4-cyclohexylbutyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 175632297
N-methyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]hepta-1,6-dien-2-amine
CID 142506286
N-[5-chloro-2-[4-[[1-[3-[2-(ethenylamino)hex-1-en-3-yl]-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-3-[3-(methylamino)but-3-enyl]-2-methylidene-1-propan-2-ylquinolin-6-amine
CID 174290786
3-[6-[4-(4-cyclohexylbutyl)-3-fluoropiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 175635442
2-(6-ethyl-1-methylindazol-3-yl)-N-methyl-5-oxopentanamide;propane
CID 170749039
4-(4-methylpentyl)-1-(4-propan-2-ylphenyl)piperidine
CID 176934369
3-(4-phenylpiperazin-1-yl)-N-propan-2-ylbutan-1-amine
CID 62425822
2-[1-(methylamino)ethyl]-5-(4-propylazepan-1-yl)phenol
CID 79591465

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine?
The IUPAC name of 3-[6-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine (CID 177020832) is 3-[6-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine.
What is the SMILES notation for 3-[6-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine?
The canonical SMILES for 3-[6-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine is C=CCCC(C(=C)NC)c1nn(C)c2cc(N3CCN([C@@H](C)CCCC4CCCCC4)CC3)ccc12.
What is the InChIKey of 3-[6-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine?
The InChIKey is YQRVPTMFMZBIPR-ZZDYIDRTSA-N. The full InChI is InChI=1S/C31H49N5/c1-6-7-16-28(25(3)32-4)31-29-18-17-27(23-30(29)34(5)33-31)36-21-19-35(20-22-36)24(2)12-11-15-26-13-9-8-10-14-26/h6,17-18,23-24,26,28,32H,1,3,7-16,19-22H2,2,4-5H3/t24-,28?/m0/s1.
What are the key properties of 3-[6-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine?
3-[6-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine has a molecular weight of 491.77 g/mol, XLogP of 6.62, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine is sourced from PubChem (CID 177020832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).