methyl N-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate;7-nitro-1,2,3,4-tetrahydroquinoline

C24H28N6O4 — CID 159733711

IUPACmethyl N-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate;7-nitro-1,2,3,4-tetrahydroquinoline
SMILESCOC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCC2.O=[N+]([O-])c1ccc2c(c1)NCCC2
InChIInChI=1S/C15H18N4O2.C9H10N2O2/c1-21-15(20)18-12-5-4-11-3-2-6-19(14(11)7-12)9-13-8-16-10-17-13;12-11(13)8-4-3-7-2-1-5-10-9(7)6-8/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,16,17)(H,18,20);3-4,6,10H,1-2,5H2
InChIKeyNBOFSVBFXOBZNX-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.49
Rot. Bonds4

About methyl N-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate;7-nitro-1,2,3,4-tetrahydroquinoline

methyl N-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate;7-nitro-1,2,3,4-tetrahydroquinoline (PubChem CID 159733711) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is methyl N-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate;7-nitro-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Namemethyl N-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate;7-nitro-1,2,3,4-tetrahydroquinoline
PubChem CID159733711
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Namemethyl N-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate;7-nitro-1,2,3,4-tetrahydroquinoline
SMILESCOC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCC2.O=[N+]([O-])c1ccc2c(c1)NCCC2
InChIInChI=1S/C15H18N4O2.C9H10N2O2/c1-21-15(20)18-12-5-4-11-3-2-6-19(14(11)7-12)9-13-8-16-10-17-13;12-11(13)8-4-3-7-2-1-5-10-9(7)6-8/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,16,17)(H,18,20);3-4,6,10H,1-2,5H2
InChIKeyNBOFSVBFXOBZNX-UHFFFAOYSA-N
XLogP4.49
TPSA125.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate;7-nitro-1,2,3,4-tetrahydroquinoline with MolForge

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Launch Full Analysis

Related Compounds

N-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]methanesulfonamide
CID 59468746
1-[1-(1H-imidazol-5-ylmethyl)-2,3-dihydroindol-6-yl]-3-methylurea
CID 59468844
methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]carbamate
CID 59261208
1-[(3-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]urea
CID 59652815
methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 23729460
2-aminoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 70858610
4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine
CID 23729170
1-(1H-imidazol-5-ylmethyl)-N-methyl-2,3-dihydroindole-6-carboxamide
CID 59468734
1-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydroindole
CID 24951528
methyl N-ethyl-N-[1-(1H-imidazol-5-ylmethyl)-2,3-dihydroindol-6-yl]carbamate
CID 59468790
1-(2-methoxyethyl)-7-nitro-3,4-dihydro-2H-quinoline
CID 69040269
1-(1H-imidazol-5-ylmethyl)-6-(4-methylphenyl)-2,3-dihydroindole
CID 59435409

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate;7-nitro-1,2,3,4-tetrahydroquinoline?
The IUPAC name of methyl N-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate;7-nitro-1,2,3,4-tetrahydroquinoline (CID 159733711) is methyl N-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate;7-nitro-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for methyl N-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate;7-nitro-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for methyl N-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate;7-nitro-1,2,3,4-tetrahydroquinoline is COC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCC2.O=[N+]([O-])c1ccc2c(c1)NCCC2.
What is the InChIKey of methyl N-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate;7-nitro-1,2,3,4-tetrahydroquinoline?
The InChIKey is NBOFSVBFXOBZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2.C9H10N2O2/c1-21-15(20)18-12-5-4-11-3-2-6-19(14(11)7-12)9-13-8-16-10-17-13;12-11(13)8-4-3-7-2-1-5-10-9(7)6-8/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,16,17)(H,18,20);3-4,6,10H,1-2,5H2.
What are the key properties of methyl N-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate;7-nitro-1,2,3,4-tetrahydroquinoline?
methyl N-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate;7-nitro-1,2,3,4-tetrahydroquinoline has a molecular weight of 464.53 g/mol, XLogP of 4.49, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate;7-nitro-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 159733711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).