3-[7-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine

C31H49N5 — CID 177020713

IUPAC3-[7-[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)c2c(N3CCN([C@@H](C)CCCC4CCCCC4)CC3)cccc12
InChIInChI=1S/C31H49N5/c1-6-7-17-27(25(3)32-4)30-28-18-12-19-29(31(28)34(5)33-30)36-22-20-35(21-23-36)24(2)13-11-16-26-14-9-8-10-15-26/h6,12,18-19,24,26-27,32H,1,3,7-11,13-17,20-23H2,2,4-5H3/t24-,27?/m0/s1
InChIKeyHFMNPALTMSSQNP-BXXZMZEQSA-N
MW491.77 g/mol
LogP6.62
Rot. Bonds12

About 3-[7-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine

3-[7-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine (PubChem CID 177020713) has the molecular formula C31H49N5 and a molecular weight of 491.77 g/mol. Its IUPAC name is 3-[7-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine.

Molecular Properties

Compound Name3-[7-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine
PubChem CID177020713
Molecular FormulaC31H49N5
Molecular Weight491.77 g/mol
Exact Mass491.40
IUPAC Name3-[7-[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)c2c(N3CCN([C@@H](C)CCCC4CCCCC4)CC3)cccc12
InChIInChI=1S/C31H49N5/c1-6-7-17-27(25(3)32-4)30-28-18-12-19-29(31(28)34(5)33-30)36-22-20-35(21-23-36)24(2)13-11-16-26-14-9-8-10-15-26/h6,12,18-19,24,26-27,32H,1,3,7-11,13-17,20-23H2,2,4-5H3/t24-,27?/m0/s1
InChIKeyHFMNPALTMSSQNP-BXXZMZEQSA-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-[6-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine
CID 177020832
3-[7-[4-[(2R)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 175632812
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(2R)-5-[4-(3-bromo-2-methylphenoxy)cyclohexyl]pentan-2-yl]piperazin-1-yl]-1-methylindazole
CID 170321334
3-[7-[4-[(2R)-3-cyclohexyl-2-methylpropyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 175632674
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
hex-5-enylcyclopentane
CID 20565123
3-(4-phenylpiperazin-1-yl)-N-propan-2-ylbutan-1-amine
CID 62425822
N-[(1-hept-6-enylpiperidin-3-yl)methyl]-2-methylpropan-1-amine
CID 107010261
butylcyclohexane;ethene;prop-2-enylbenzene
CID 174813579
1-cyclohexylhept-6-en-3-ol
CID 115804677
4-methylpentylcyclopentane
CID 523530
1-[4-(2-methoxyphenyl)piperazin-1-yl]hex-5-en-2-ol
CID 3750873

Frequently Asked Questions

What is the IUPAC name of 3-[7-[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-[7-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine (CID 177020713) is 3-[7-[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-[7-[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-[7-[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)c2c(N3CCN([C@@H](C)CCCC4CCCCC4)CC3)cccc12.
What is the InChIKey of 3-[7-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine?
The InChIKey is HFMNPALTMSSQNP-BXXZMZEQSA-N. The full InChI is InChI=1S/C31H49N5/c1-6-7-17-27(25(3)32-4)30-28-18-12-19-29(31(28)34(5)33-30)36-22-20-35(21-23-36)24(2)13-11-16-26-14-9-8-10-15-26/h6,12,18-19,24,26-27,32H,1,3,7-11,13-17,20-23H2,2,4-5H3/t24-,27?/m0/s1.
What are the key properties of 3-[7-[4-[(2S)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]-N-methylhepta-1,6-dien-2-amine?
3-[7-[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-[7-[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 177020713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).