trans-(1S,3S)-3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine

C23H31N5O — CID 11211551

IUPACtrans-(1S,3S)-3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine
SMILESCOc1ccc2c(C)cc(N[C@H]3CCC[C@H](NCc4cn(C)nc4C)C3)nc2c1
InChIInChI=1S/C23H31N5O/c1-15-10-23(26-22-12-20(29-4)8-9-21(15)22)25-19-7-5-6-18(11-19)24-13-17-14-28(3)27-16(17)2/h8-10,12,14,18-19,24H,5-7,11,13H2,1-4H3,(H,25,26)/t18-,19-/m0/s1
InChIKeyFUHCJLMTRASJAW-OALUTQOASA-N
MW393.54 g/mol
LogP4.11
Rot. Bonds6

About trans-(1S,3S)-3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine

trans-(1S,3S)-3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine (PubChem CID 11211551) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is trans-(1S,3S)-3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine
PubChem CID11211551
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Nametrans-(1S,3S)-3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine
SMILESCOc1ccc2c(C)cc(N[C@H]3CCC[C@H](NCc4cn(C)nc4C)C3)nc2c1
InChIInChI=1S/C23H31N5O/c1-15-10-23(26-22-12-20(29-4)8-9-21(15)22)25-19-7-5-6-18(11-19)24-13-17-14-28(3)27-16(17)2/h8-10,12,14,18-19,24H,5-7,11,13H2,1-4H3,(H,25,26)/t18-,19-/m0/s1
InChIKeyFUHCJLMTRASJAW-OALUTQOASA-N
XLogP4.11
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N8-[(2S)-3,3-dimethylbutan-2-yl]-N2-[2-methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73386882
N2-(2-Methoxy-4-(1-Methyl-1h-Pyrazol-4-Yl)phenyl)-N8-Neopentylpyrido[3,4-D]pyrimidine-2,8-Diamine
CID 73387064
1-(7-Methoxyquinolin-4-yl)-3-[6-(trifluoromethyl)pyridin-2-yl]urea
CID 49830684
N-benzyl-7-methoxyquinazolin-4-amine
CID 5328032
7-methoxy-N-phenylquinazolin-4-amine
CID 5328190
2-Aminoquinazoline 6
CID 5330305
2-Aminoquinazoline 7
CID 5330306
2-Aminoquinazoline 8
CID 5330307
8-cyclopentyl-7-methoxy-N-phenylquinazolin-2-amine
CID 5330313
N-[4-(3-aminopyrrolidin-1-yl)phenyl]-8-cyclopentyl-7-methoxyquinazolin-2-amine
CID 5330315
1-(3-Methoxyanilino)-4-(4-pyridylmethyl)phthalazine
CID 6419390
Pyrazolopyridazine 1
CID 6539361

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine (CID 11211551) is trans-(1S,3S)-3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine.
What is the SMILES notation for trans-(1S,3S)-3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine is COc1ccc2c(C)cc(N[C@H]3CCC[C@H](NCc4cn(C)nc4C)C3)nc2c1.
What is the InChIKey of trans-(1S,3S)-3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine?
The InChIKey is FUHCJLMTRASJAW-OALUTQOASA-N. The full InChI is InChI=1S/C23H31N5O/c1-15-10-23(26-22-12-20(29-4)8-9-21(15)22)25-19-7-5-6-18(11-19)24-13-17-14-28(3)27-16(17)2/h8-10,12,14,18-19,24H,5-7,11,13H2,1-4H3,(H,25,26)/t18-,19-/m0/s1.
What are the key properties of trans-(1S,3S)-3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine?
trans-(1S,3S)-3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine has a molecular weight of 393.54 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine is sourced from PubChem (CID 11211551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).