tert-butyl N-[4,6-dimethyl-5-[[[2-[(2-methylquinolin-6-yl)methylidene]-3H-diazet-2-ium-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate

C27H31N6O3+ — CID 123836552

IUPACtert-butyl N-[4,6-dimethyl-5-[[[2-[(2-methylquinolin-6-yl)methylidene]-3H-diazet-2-ium-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate
SMILESCc1ccc2cc(C=[N+]3CC(C(=O)NCc4c(C)cc(NC(=O)OC(C)(C)C)nc4C)=N3)ccc2n1
InChIInChI=1S/C27H30N6O3/c1-16-11-24(31-26(35)36-27(4,5)6)30-18(3)21(16)13-28-25(34)23-15-33(32-23)14-19-8-10-22-20(12-19)9-7-17(2)29-22/h7-12,14H,13,15H2,1-6H3,(H-,28,30,31,34,35)/p+1
InChIKeyXIXFSOQIYGDEOJ-UHFFFAOYSA-O
MW487.58 g/mol
LogP4.02
Rot. Bonds5

About tert-butyl N-[4,6-dimethyl-5-[[[2-[(2-methylquinolin-6-yl)methylidene]-3H-diazet-2-ium-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate

tert-butyl N-[4,6-dimethyl-5-[[[2-[(2-methylquinolin-6-yl)methylidene]-3H-diazet-2-ium-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate (PubChem CID 123836552) has the molecular formula C27H31N6O3+ and a molecular weight of 487.58 g/mol. Its IUPAC name is tert-butyl N-[4,6-dimethyl-5-[[[2-[(2-methylquinolin-6-yl)methylidene]-3H-diazet-2-ium-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4,6-dimethyl-5-[[[2-[(2-methylquinolin-6-yl)methylidene]-3H-diazet-2-ium-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate
PubChem CID123836552
Molecular FormulaC27H31N6O3+
Molecular Weight487.58 g/mol
Exact Mass487.25
IUPAC Nametert-butyl N-[4,6-dimethyl-5-[[[2-[(2-methylquinolin-6-yl)methylidene]-3H-diazet-2-ium-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate
SMILESCc1ccc2cc(C=[N+]3CC(C(=O)NCc4c(C)cc(NC(=O)OC(C)(C)C)nc4C)=N3)ccc2n1
InChIInChI=1S/C27H30N6O3/c1-16-11-24(31-26(35)36-27(4,5)6)30-18(3)21(16)13-28-25(34)23-15-33(32-23)14-19-8-10-22-20(12-19)9-7-17(2)29-22/h7-12,14H,13,15H2,1-6H3,(H-,28,30,31,34,35)/p+1
InChIKeyXIXFSOQIYGDEOJ-UHFFFAOYSA-O
XLogP4.02
TPSA108.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[4,6-dimethyl-5-[[[2-[(2-methylquinolin-6-yl)methylidene]-3H-diazet-2-ium-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]pyridin-2-yl]carbamate
CID 155249657
3-[[3-oxo-3-(quinolin-2-ylamino)propyl]amino]-N-quinolin-2-ylpropanamide
CID 118728171
tert-butyl (3S)-3-[[6-(6-amino-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidine-1-carboxylate
CID 145969875
N-benzyl-3-[(2-piperidin-1-ylquinolin-3-yl)methylamino]propanamide
CID 75419199
tert-Butyl 4-{4-[3-(6-trifluoromethyl-pyridin-2-yl)-ureido]quinolin-6-yl}-3,6-dihydro-2H-pyridine-1-carboxylate
CID 57520093
Tert-butyl 3-[4-[[6-(trifluoromethyl)pyridin-2-yl]carbamoylamino]quinolin-6-yl]-2,5-dihydropyrrole-1-carboxylate
CID 57520368
tert-butyl N-[1-[2-(4-carbamoylpiperidin-1-yl)-7-fluoro-8-methylquinolin-3-yl]ethyl]carbamate
CID 123536556
tert-butyl N-[(1S)-1-[2-(4-carbamoylpiperidin-1-yl)-7-fluoro-8-methylquinolin-3-yl]ethyl]carbamate
CID 140576933
tert-butyl 2-[[(E)-3-(aminomethylideneamino)-2-fluoro-3-[3-fluoro-4-(methylamino)-5-(2-methylprop-2-enimidoyl)phenyl]prop-2-enylidene]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 142392816
tert-butyl N-[2-[[6-(trifluoromethyl)quinolin-2-yl]amino]ethyl]carbamate
CID 142503830
tert-butyl N-[(1S)-1-[7-fluoro-8-methyl-2-(4-propanoylpiperazin-1-yl)quinolin-3-yl]ethyl]carbamate
CID 145833139
tert-butyl N-[(1S)-1-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-7-fluoro-8-methylquinolin-3-yl]ethyl]carbamate
CID 145833142

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4,6-dimethyl-5-[[[2-[(2-methylquinolin-6-yl)methylidene]-3H-diazet-2-ium-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4,6-dimethyl-5-[[[2-[(2-methylquinolin-6-yl)methylidene]-3H-diazet-2-ium-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate (CID 123836552) is tert-butyl N-[4,6-dimethyl-5-[[[2-[(2-methylquinolin-6-yl)methylidene]-3H-diazet-2-ium-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4,6-dimethyl-5-[[[2-[(2-methylquinolin-6-yl)methylidene]-3H-diazet-2-ium-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4,6-dimethyl-5-[[[2-[(2-methylquinolin-6-yl)methylidene]-3H-diazet-2-ium-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate is Cc1ccc2cc(C=[N+]3CC(C(=O)NCc4c(C)cc(NC(=O)OC(C)(C)C)nc4C)=N3)ccc2n1.
What is the InChIKey of tert-butyl N-[4,6-dimethyl-5-[[[2-[(2-methylquinolin-6-yl)methylidene]-3H-diazet-2-ium-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate?
The InChIKey is XIXFSOQIYGDEOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30N6O3/c1-16-11-24(31-26(35)36-27(4,5)6)30-18(3)21(16)13-28-25(34)23-15-33(32-23)14-19-8-10-22-20(12-19)9-7-17(2)29-22/h7-12,14H,13,15H2,1-6H3,(H-,28,30,31,34,35)/p+1.
What are the key properties of tert-butyl N-[4,6-dimethyl-5-[[[2-[(2-methylquinolin-6-yl)methylidene]-3H-diazet-2-ium-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate?
tert-butyl N-[4,6-dimethyl-5-[[[2-[(2-methylquinolin-6-yl)methylidene]-3H-diazet-2-ium-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate has a molecular weight of 487.58 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4,6-dimethyl-5-[[[2-[(2-methylquinolin-6-yl)methylidene]-3H-diazet-2-ium-4-carbonyl]amino]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 123836552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).