(8S)-N-[[1-[[(3S)-1-[(2S)-2-(dimethylamino)pentyl]piperidin-3-yl]methyl]-4,5-bis(ethenyl)imidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine

C31H48N6 — CID 143186985

IUPAC(8S)-N-[[1-[[(3S)-1-[(2S)-2-(dimethylamino)pentyl]piperidin-3-yl]methyl]-4,5-bis(ethenyl)imidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
SMILESC=Cc1nc(CN(C)[C@H]2CCCc3cccnc32)n(C[C@H]2CCCN(C[C@H](CCC)N(C)C)C2)c1C=C
InChIInChI=1S/C31H48N6/c1-7-13-26(34(4)5)22-36-19-12-14-24(20-36)21-37-28(9-3)27(8-2)33-30(37)23-35(6)29-17-10-15-25-16-11-18-32-31(25)29/h8-9,11,16,18,24,26,29H,2-3,7,10,12-15,17,19-23H2,1,4-6H3/t24-,26-,29-/m0/s1
InChIKeyYMWNBIGOOPINLW-MIUCGUHXSA-N
MW504.77 g/mol
LogP5.52
Rot. Bonds12

About (8S)-N-[[1-[[(3S)-1-[(2S)-2-(dimethylamino)pentyl]piperidin-3-yl]methyl]-4,5-bis(ethenyl)imidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine

(8S)-N-[[1-[[(3S)-1-[(2S)-2-(dimethylamino)pentyl]piperidin-3-yl]methyl]-4,5-bis(ethenyl)imidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 143186985) has the molecular formula C31H48N6 and a molecular weight of 504.77 g/mol. Its IUPAC name is (8S)-N-[[1-[[(3S)-1-[(2S)-2-(dimethylamino)pentyl]piperidin-3-yl]methyl]-4,5-bis(ethenyl)imidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound Name(8S)-N-[[1-[[(3S)-1-[(2S)-2-(dimethylamino)pentyl]piperidin-3-yl]methyl]-4,5-bis(ethenyl)imidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID143186985
Molecular FormulaC31H48N6
Molecular Weight504.77 g/mol
Exact Mass504.39
IUPAC Name(8S)-N-[[1-[[(3S)-1-[(2S)-2-(dimethylamino)pentyl]piperidin-3-yl]methyl]-4,5-bis(ethenyl)imidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
SMILESC=Cc1nc(CN(C)[C@H]2CCCc3cccnc32)n(C[C@H]2CCCN(C[C@H](CCC)N(C)C)C2)c1C=C
InChIInChI=1S/C31H48N6/c1-7-13-26(34(4)5)22-36-19-12-14-24(20-36)21-37-28(9-3)27(8-2)33-30(37)23-35(6)29-17-10-15-25-16-11-18-32-31(25)29/h8-9,11,16,18,24,26,29H,2-3,7,10,12-15,17,19-23H2,1,4-6H3/t24-,26-,29-/m0/s1
InChIKeyYMWNBIGOOPINLW-MIUCGUHXSA-N
XLogP5.52
TPSA40.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.77
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (8S)-N-[[1-[[(3S)-1-[(2S)-2-(dimethylamino)pentyl]piperidin-3-yl]methyl]-4,5-bis(ethenyl)imidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(3S)-3-[[4,5-bis(ethenyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-N-ethenylethanimidothioate
CID 143187053
N-methyl-N-[[1-[[(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 140525963
N-methyl-N-[[1-[[(3S)-1-methylpiperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 140525984
[3,3-dimethyl-1-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]butan-2-yl]carbamic acid
CID 68868580
N-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 71106334
N-methyl-N-[[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11661361
tert-butyl 3-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 69247568
(8R)-N-[[3-[[(3S)-1-butan-2-ylpiperidin-3-yl]methyl]-5-ethenyl-4-ethyl-1,2-dihydroimidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 143187045
N-[[1-[4-(dimethylamino)but-2-enyl]benzimidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 69249245
tert-butyl-[1-(carboxyamino)-2,2-dimethyl-1-[(3R)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]propyl]carbamic acid
CID 69248597
(8S)-N-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]imidazo[1,2-c]pyrimidin-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 129250795
2-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]acetic acid
CID 68868531

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[[1-[[(3S)-1-[(2S)-2-(dimethylamino)pentyl]piperidin-3-yl]methyl]-4,5-bis(ethenyl)imidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of (8S)-N-[[1-[[(3S)-1-[(2S)-2-(dimethylamino)pentyl]piperidin-3-yl]methyl]-4,5-bis(ethenyl)imidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine (CID 143186985) is (8S)-N-[[1-[[(3S)-1-[(2S)-2-(dimethylamino)pentyl]piperidin-3-yl]methyl]-4,5-bis(ethenyl)imidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for (8S)-N-[[1-[[(3S)-1-[(2S)-2-(dimethylamino)pentyl]piperidin-3-yl]methyl]-4,5-bis(ethenyl)imidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for (8S)-N-[[1-[[(3S)-1-[(2S)-2-(dimethylamino)pentyl]piperidin-3-yl]methyl]-4,5-bis(ethenyl)imidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine is C=Cc1nc(CN(C)[C@H]2CCCc3cccnc32)n(C[C@H]2CCCN(C[C@H](CCC)N(C)C)C2)c1C=C.
What is the InChIKey of (8S)-N-[[1-[[(3S)-1-[(2S)-2-(dimethylamino)pentyl]piperidin-3-yl]methyl]-4,5-bis(ethenyl)imidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is YMWNBIGOOPINLW-MIUCGUHXSA-N. The full InChI is InChI=1S/C31H48N6/c1-7-13-26(34(4)5)22-36-19-12-14-24(20-36)21-37-28(9-3)27(8-2)33-30(37)23-35(6)29-17-10-15-25-16-11-18-32-31(25)29/h8-9,11,16,18,24,26,29H,2-3,7,10,12-15,17,19-23H2,1,4-6H3/t24-,26-,29-/m0/s1.
What are the key properties of (8S)-N-[[1-[[(3S)-1-[(2S)-2-(dimethylamino)pentyl]piperidin-3-yl]methyl]-4,5-bis(ethenyl)imidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-N-[[1-[[(3S)-1-[(2S)-2-(dimethylamino)pentyl]piperidin-3-yl]methyl]-4,5-bis(ethenyl)imidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 504.77 g/mol, XLogP of 5.52, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[[1-[[(3S)-1-[(2S)-2-(dimethylamino)pentyl]piperidin-3-yl]methyl]-4,5-bis(ethenyl)imidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 143186985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).