[7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol;2,2,2-trichloro-1-dimethoxyphosphorylethanol

C18H29Cl3N3O7P — CID 87276883

IUPAC[7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol;2,2,2-trichloro-1-dimethoxyphosphorylethanol
SMILESCC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1.COP(=O)(OC)C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H21N3O3.C4H8Cl3O4P/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12;1-10-12(9,11-2)3(8)4(5,6)7/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3;3,8H,1-2H3
InChIKeyBOSBIOZRRQAXJL-UHFFFAOYSA-N
MW536.78 g/mol
LogP3.97
Rot. Bonds8

About [7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol;2,2,2-trichloro-1-dimethoxyphosphorylethanol

[7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol;2,2,2-trichloro-1-dimethoxyphosphorylethanol (PubChem CID 87276883) has the molecular formula C18H29Cl3N3O7P and a molecular weight of 536.78 g/mol. Its IUPAC name is [7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol;2,2,2-trichloro-1-dimethoxyphosphorylethanol.

Molecular Properties

Compound Name[7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol;2,2,2-trichloro-1-dimethoxyphosphorylethanol
PubChem CID87276883
Molecular FormulaC18H29Cl3N3O7P
Molecular Weight536.78 g/mol
Exact Mass535.08
IUPAC Name[7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol;2,2,2-trichloro-1-dimethoxyphosphorylethanol
SMILESCC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1.COP(=O)(OC)C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H21N3O3.C4H8Cl3O4P/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12;1-10-12(9,11-2)3(8)4(5,6)7/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3;3,8H,1-2H3
InChIKeyBOSBIOZRRQAXJL-UHFFFAOYSA-N
XLogP3.97
TPSA143.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.78
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol;2,2,2-trichloro-1-dimethoxyphosphorylethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol
CID 6604363
[7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol
CID 4612
[5-(hydroxymethyl)-2,4-dinitrophenyl]methanol
CID 3316930
methanesulfonate;(6-methyl-7-nitro-1,2,3,4-tetrahydroquinolin-2-yl)methyl-propan-2-ylazanium
CID 3015144
7-nitro-6-[2-(propan-2-ylamino)ethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 62349118
(2,4,5-trinitrophenyl)methanol
CID 53422846
2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-methylpropanamide
CID 43311692
5-[(3-nitro-5-propan-2-yloxyanilino)methyl]pyrrolidin-2-one
CID 80732707
4-[(2S)-2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one
CID 7053327
N-[[(2S)-2,3-dihydro-1H-indol-2-yl]methyl]propan-2-amine
CID 130522123
N-methyl-3-nitro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzamide
CID 78962011
6-(cyclopropylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43449824

Frequently Asked Questions

What is the IUPAC name of [7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol;2,2,2-trichloro-1-dimethoxyphosphorylethanol?
The IUPAC name of [7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol;2,2,2-trichloro-1-dimethoxyphosphorylethanol (CID 87276883) is [7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol;2,2,2-trichloro-1-dimethoxyphosphorylethanol.
What is the SMILES notation for [7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol;2,2,2-trichloro-1-dimethoxyphosphorylethanol?
The canonical SMILES for [7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol;2,2,2-trichloro-1-dimethoxyphosphorylethanol is CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1.COP(=O)(OC)C(O)C(Cl)(Cl)Cl.
What is the InChIKey of [7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol;2,2,2-trichloro-1-dimethoxyphosphorylethanol?
The InChIKey is BOSBIOZRRQAXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3.C4H8Cl3O4P/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12;1-10-12(9,11-2)3(8)4(5,6)7/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3;3,8H,1-2H3.
What are the key properties of [7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol;2,2,2-trichloro-1-dimethoxyphosphorylethanol?
[7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol;2,2,2-trichloro-1-dimethoxyphosphorylethanol has a molecular weight of 536.78 g/mol, XLogP of 3.97, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol;2,2,2-trichloro-1-dimethoxyphosphorylethanol is sourced from PubChem (CID 87276883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).