2-[[2-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]ethoxy-(methoxymethyl)phosphoryl]amino]propanoic acid;hydrochloride

C32H33Cl2N4O12P — CID 174991013

IUPAC2-[[2-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]ethoxy-(methoxymethyl)phosphoryl]amino]propanoic acid;hydrochloride
SMILESCOCP(=O)(NC(C)C(=O)O)OCCOC(=O)NC(=O)c1cc2c(Oc3ccc(NC(=O)Oc4ccccc4)c(Cl)c3)ccnc2cc1OC.Cl
InChIInChI=1S/C32H32ClN4O12P.ClH/c1-19(30(39)40)37-50(43,18-44-2)47-14-13-46-31(41)36-29(38)23-16-22-26(17-28(23)45-3)34-12-11-27(22)48-21-9-10-25(24(33)15-21)35-32(42)49-20-7-5-4-6-8-20;/h4-12,15-17,19H,13-14,18H2,1-3H3,(H,35,42)(H,37,43)(H,39,40)(H,36,38,41);1H
InChIKeyKUISTNROGHKVIW-UHFFFAOYSA-N
MW767.51 g/mol
LogP6.46
Rot. Bonds15

About 2-[[2-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]ethoxy-(methoxymethyl)phosphoryl]amino]propanoic acid;hydrochloride

2-[[2-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]ethoxy-(methoxymethyl)phosphoryl]amino]propanoic acid;hydrochloride (PubChem CID 174991013) has the molecular formula C32H33Cl2N4O12P and a molecular weight of 767.51 g/mol. Its IUPAC name is 2-[[2-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]ethoxy-(methoxymethyl)phosphoryl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[2-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]ethoxy-(methoxymethyl)phosphoryl]amino]propanoic acid;hydrochloride
PubChem CID174991013
Molecular FormulaC32H33Cl2N4O12P
Molecular Weight767.51 g/mol
Exact Mass766.12
IUPAC Name2-[[2-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]ethoxy-(methoxymethyl)phosphoryl]amino]propanoic acid;hydrochloride
SMILESCOCP(=O)(NC(C)C(=O)O)OCCOC(=O)NC(=O)c1cc2c(Oc3ccc(NC(=O)Oc4ccccc4)c(Cl)c3)ccnc2cc1OC.Cl
InChIInChI=1S/C32H32ClN4O12P.ClH/c1-19(30(39)40)37-50(43,18-44-2)47-14-13-46-31(41)36-29(38)23-16-22-26(17-28(23)45-3)34-12-11-27(22)48-21-9-10-25(24(33)15-21)35-32(42)49-20-7-5-4-6-8-20;/h4-12,15-17,19H,13-14,18H2,1-3H3,(H,35,42)(H,37,43)(H,39,40)(H,36,38,41);1H
InChIKeyKUISTNROGHKVIW-UHFFFAOYSA-N
XLogP6.46
TPSA209.94 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.51
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[2-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]ethoxy-(methoxymethyl)phosphoryl]amino]propanoic acid;hydrochloride with MolForge

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Related Compounds

(2S)-2-[[[5-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxymethyl]-2-methoxyphenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid
CID 174992928
(2S)-2-[[3-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]propoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoic acid;hydrochloride
CID 174992803
2-[[3-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]propoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoic acid
CID 174992806
phenyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate
CID 22936529
4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride
CID 171394597
[2-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid
CID 155172684
4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide
CID 145166681
[2-chloro-4-(7-methoxy-6-methoxycarbonylquinolin-4-yl)oxyphenyl]carbamic acid
CID 68668429
phenyl N-[2-chloro-4-(6-isocyano-7-phenylmethoxyquinolin-4-yl)oxyphenyl]carbamate
CID 58931171
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide
CID 11540329
4-[3-chloro-4-[[ethylamino(hydroxy)methyl]amino]phenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 163479477
4-[3-chloro-4-[(4-chlorophenyl)methylcarbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333848

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]ethoxy-(methoxymethyl)phosphoryl]amino]propanoic acid;hydrochloride?
The IUPAC name of 2-[[2-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]ethoxy-(methoxymethyl)phosphoryl]amino]propanoic acid;hydrochloride (CID 174991013) is 2-[[2-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]ethoxy-(methoxymethyl)phosphoryl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[[2-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]ethoxy-(methoxymethyl)phosphoryl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[[2-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]ethoxy-(methoxymethyl)phosphoryl]amino]propanoic acid;hydrochloride is COCP(=O)(NC(C)C(=O)O)OCCOC(=O)NC(=O)c1cc2c(Oc3ccc(NC(=O)Oc4ccccc4)c(Cl)c3)ccnc2cc1OC.Cl.
What is the InChIKey of 2-[[2-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]ethoxy-(methoxymethyl)phosphoryl]amino]propanoic acid;hydrochloride?
The InChIKey is KUISTNROGHKVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN4O12P.ClH/c1-19(30(39)40)37-50(43,18-44-2)47-14-13-46-31(41)36-29(38)23-16-22-26(17-28(23)45-3)34-12-11-27(22)48-21-9-10-25(24(33)15-21)35-32(42)49-20-7-5-4-6-8-20;/h4-12,15-17,19H,13-14,18H2,1-3H3,(H,35,42)(H,37,43)(H,39,40)(H,36,38,41);1H.
What are the key properties of 2-[[2-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]ethoxy-(methoxymethyl)phosphoryl]amino]propanoic acid;hydrochloride?
2-[[2-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]ethoxy-(methoxymethyl)phosphoryl]amino]propanoic acid;hydrochloride has a molecular weight of 767.51 g/mol, XLogP of 6.46, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-[3-chloro-4-(phenoxycarbonylamino)phenoxy]-7-methoxyquinoline-6-carbonyl]carbamoyloxy]ethoxy-(methoxymethyl)phosphoryl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 174991013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).