[3-[(1Z)-1-[3-(dimethylamino)pyrrolidin-1-yl]buta-1,3-dienyl]-5-[[propan-2-yl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-4-yl]methanol

C27H40N6O — CID 143196465

IUPAC[3-[(1Z)-1-[3-(dimethylamino)pyrrolidin-1-yl]buta-1,3-dienyl]-5-[[propan-2-yl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-4-yl]methanol
SMILESC=C/C=C(/N1CCC(N(C)C)C1)n1cnc(CN(C(C)C)[C@H]2CCCc3cccnc32)c1CO
InChIInChI=1S/C27H40N6O/c1-6-9-26(31-15-13-22(16-31)30(4)5)33-19-29-23(25(33)18-34)17-32(20(2)3)24-12-7-10-21-11-8-14-28-27(21)24/h6,8-9,11,14,19-20,22,24,34H,1,7,10,12-13,15-18H2,2-5H3/b26-9-/t22?,24-/m0/s1
InChIKeyOMUHRPWBQSMJAD-GYUCKNRJSA-N
MW464.66 g/mol
LogP3.68
Rot. Bonds9

About [3-[(1Z)-1-[3-(dimethylamino)pyrrolidin-1-yl]buta-1,3-dienyl]-5-[[propan-2-yl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-4-yl]methanol

[3-[(1Z)-1-[3-(dimethylamino)pyrrolidin-1-yl]buta-1,3-dienyl]-5-[[propan-2-yl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-4-yl]methanol (PubChem CID 143196465) has the molecular formula C27H40N6O and a molecular weight of 464.66 g/mol. Its IUPAC name is [3-[(1Z)-1-[3-(dimethylamino)pyrrolidin-1-yl]buta-1,3-dienyl]-5-[[propan-2-yl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-4-yl]methanol.

Molecular Properties

Compound Name[3-[(1Z)-1-[3-(dimethylamino)pyrrolidin-1-yl]buta-1,3-dienyl]-5-[[propan-2-yl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-4-yl]methanol
PubChem CID143196465
Molecular FormulaC27H40N6O
Molecular Weight464.66 g/mol
Exact Mass464.33
IUPAC Name[3-[(1Z)-1-[3-(dimethylamino)pyrrolidin-1-yl]buta-1,3-dienyl]-5-[[propan-2-yl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-4-yl]methanol
SMILESC=C/C=C(/N1CCC(N(C)C)C1)n1cnc(CN(C(C)C)[C@H]2CCCc3cccnc32)c1CO
InChIInChI=1S/C27H40N6O/c1-6-9-26(31-15-13-22(16-31)30(4)5)33-19-29-23(25(33)18-34)17-32(20(2)3)24-12-7-10-21-11-8-14-28-27(21)24/h6,8-9,11,14,19-20,22,24,34H,1,7,10,12-13,15-18H2,2-5H3/b26-9-/t22?,24-/m0/s1
InChIKeyOMUHRPWBQSMJAD-GYUCKNRJSA-N
XLogP3.68
TPSA60.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.66
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(1Z)-1-[4-(aminomethyl)-2-methylimidazol-1-yl]buta-1,3-dienyl]-N,N-dimethylazepan-4-amine;5,6,7,8-tetrahydroquinoline
CID 143518552
N-[[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 138501628
N-[[1-(1-bromobut-3-enyl)imidazol-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;ethane
CID 143518631
N-[(3-chloro-2-pyridinyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 175048489
5-[4-(dimethylamino)piperidin-1-yl]-3-methyl-2-[[propan-2-yl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2H-imidazo[1,2-a]pyridine-3-carbonitrile
CID 143518633
(8S)-N-[[1,2-bis(ethenyl)-5-[[ethyl(2-methoxyethyl)amino]methyl]imidazol-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 143545708
(8S)-N-[[5-[3-(dimethylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 159098315
N-[[5-[3-(dimethylamino)pyrrolidin-1-yl]imidazo[1,2-c]pyrimidin-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 140943219
N-[[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 11509653
(8S)-N-methyl-N-[[3-[[methyl(2-methylpropyl)amino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 24829991
[1-[3-(hydroxymethyl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-5-yl]pyrrolidin-3-yl]-dimethylazanium
CID 143196505
(8R)-8-propan-2-yl-5,6,7,8-tetrahydroquinoline
CID 58752937

Frequently Asked Questions

What is the IUPAC name of [3-[(1Z)-1-[3-(dimethylamino)pyrrolidin-1-yl]buta-1,3-dienyl]-5-[[propan-2-yl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-4-yl]methanol?
The IUPAC name of [3-[(1Z)-1-[3-(dimethylamino)pyrrolidin-1-yl]buta-1,3-dienyl]-5-[[propan-2-yl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-4-yl]methanol (CID 143196465) is [3-[(1Z)-1-[3-(dimethylamino)pyrrolidin-1-yl]buta-1,3-dienyl]-5-[[propan-2-yl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-4-yl]methanol.
What is the SMILES notation for [3-[(1Z)-1-[3-(dimethylamino)pyrrolidin-1-yl]buta-1,3-dienyl]-5-[[propan-2-yl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-4-yl]methanol?
The canonical SMILES for [3-[(1Z)-1-[3-(dimethylamino)pyrrolidin-1-yl]buta-1,3-dienyl]-5-[[propan-2-yl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-4-yl]methanol is C=C/C=C(/N1CCC(N(C)C)C1)n1cnc(CN(C(C)C)[C@H]2CCCc3cccnc32)c1CO.
What is the InChIKey of [3-[(1Z)-1-[3-(dimethylamino)pyrrolidin-1-yl]buta-1,3-dienyl]-5-[[propan-2-yl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-4-yl]methanol?
The InChIKey is OMUHRPWBQSMJAD-GYUCKNRJSA-N. The full InChI is InChI=1S/C27H40N6O/c1-6-9-26(31-15-13-22(16-31)30(4)5)33-19-29-23(25(33)18-34)17-32(20(2)3)24-12-7-10-21-11-8-14-28-27(21)24/h6,8-9,11,14,19-20,22,24,34H,1,7,10,12-13,15-18H2,2-5H3/b26-9-/t22?,24-/m0/s1.
What are the key properties of [3-[(1Z)-1-[3-(dimethylamino)pyrrolidin-1-yl]buta-1,3-dienyl]-5-[[propan-2-yl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-4-yl]methanol?
[3-[(1Z)-1-[3-(dimethylamino)pyrrolidin-1-yl]buta-1,3-dienyl]-5-[[propan-2-yl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-4-yl]methanol has a molecular weight of 464.66 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1Z)-1-[3-(dimethylamino)pyrrolidin-1-yl]buta-1,3-dienyl]-5-[[propan-2-yl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazol-4-yl]methanol is sourced from PubChem (CID 143196465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).