(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinolin-3-yl) N-(1,3-dihydroxypropan-2-yl)carbamate

C16H19ClN2O6 — CID 87190062

IUPAC(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinolin-3-yl) N-(1,3-dihydroxypropan-2-yl)carbamate
SMILESCC(C)Oc1ccc2c(Cl)nc(OC(=O)NC(CO)CO)c(O)c2c1
InChIInChI=1S/C16H19ClN2O6/c1-8(2)24-10-3-4-11-12(5-10)13(22)15(19-14(11)17)25-16(23)18-9(6-20)7-21/h3-5,8-9,20-22H,6-7H2,1-2H3,(H,18,23)
InChIKeyUVRDMGZWUHULID-UHFFFAOYSA-N
MW370.79 g/mol
LogP1.82
Rot. Bonds6

About (1-chloro-4-hydroxy-6-propan-2-yloxyisoquinolin-3-yl) N-(1,3-dihydroxypropan-2-yl)carbamate

(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinolin-3-yl) N-(1,3-dihydroxypropan-2-yl)carbamate (PubChem CID 87190062) has the molecular formula C16H19ClN2O6 and a molecular weight of 370.79 g/mol. Its IUPAC name is (1-chloro-4-hydroxy-6-propan-2-yloxyisoquinolin-3-yl) N-(1,3-dihydroxypropan-2-yl)carbamate.

Molecular Properties

Compound Name(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinolin-3-yl) N-(1,3-dihydroxypropan-2-yl)carbamate
PubChem CID87190062
Molecular FormulaC16H19ClN2O6
Molecular Weight370.79 g/mol
Exact Mass370.09
IUPAC Name(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinolin-3-yl) N-(1,3-dihydroxypropan-2-yl)carbamate
SMILESCC(C)Oc1ccc2c(Cl)nc(OC(=O)NC(CO)CO)c(O)c2c1
InChIInChI=1S/C16H19ClN2O6/c1-8(2)24-10-3-4-11-12(5-10)13(22)15(19-14(11)17)25-16(23)18-9(6-20)7-21/h3-5,8-9,20-22H,6-7H2,1-2H3,(H,18,23)
InChIKeyUVRDMGZWUHULID-UHFFFAOYSA-N
XLogP1.82
TPSA121.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]-3-methylbutanoic acid
CID 87120171
N-[(2R)-6-aminohexan-2-yl]-1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carboxamide
CID 123197852
2-(N-(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)anilino)propanoic acid
CID 87818039
(2S)-6-amino-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 87194417
6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid
CID 87120116
(2,2,2-trifluoroacetyl) (2R)-6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoate
CID 87678944
2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11429571
2-(3,4-dichlorophenoxy)-N-(1-hydroxybutan-2-yl)propanamide
CID 110895980
(2,4-dichloroquinazolin-6-yl) acetate
CID 101166088
2-chloro-4-methyl-7-propan-2-yloxyquinoline
CID 86614083
2,3-dichloro-6-propan-2-yloxyquinoxaline
CID 142745885
1-(2-amino-1-chloro-1-methoxy-2-oxoethyl)-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carboxylic acid
CID 90870185

Frequently Asked Questions

What is the IUPAC name of (1-chloro-4-hydroxy-6-propan-2-yloxyisoquinolin-3-yl) N-(1,3-dihydroxypropan-2-yl)carbamate?
The IUPAC name of (1-chloro-4-hydroxy-6-propan-2-yloxyisoquinolin-3-yl) N-(1,3-dihydroxypropan-2-yl)carbamate (CID 87190062) is (1-chloro-4-hydroxy-6-propan-2-yloxyisoquinolin-3-yl) N-(1,3-dihydroxypropan-2-yl)carbamate.
What is the SMILES notation for (1-chloro-4-hydroxy-6-propan-2-yloxyisoquinolin-3-yl) N-(1,3-dihydroxypropan-2-yl)carbamate?
The canonical SMILES for (1-chloro-4-hydroxy-6-propan-2-yloxyisoquinolin-3-yl) N-(1,3-dihydroxypropan-2-yl)carbamate is CC(C)Oc1ccc2c(Cl)nc(OC(=O)NC(CO)CO)c(O)c2c1.
What is the InChIKey of (1-chloro-4-hydroxy-6-propan-2-yloxyisoquinolin-3-yl) N-(1,3-dihydroxypropan-2-yl)carbamate?
The InChIKey is UVRDMGZWUHULID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O6/c1-8(2)24-10-3-4-11-12(5-10)13(22)15(19-14(11)17)25-16(23)18-9(6-20)7-21/h3-5,8-9,20-22H,6-7H2,1-2H3,(H,18,23).
What are the key properties of (1-chloro-4-hydroxy-6-propan-2-yloxyisoquinolin-3-yl) N-(1,3-dihydroxypropan-2-yl)carbamate?
(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinolin-3-yl) N-(1,3-dihydroxypropan-2-yl)carbamate has a molecular weight of 370.79 g/mol, XLogP of 1.82, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-4-hydroxy-6-propan-2-yloxyisoquinolin-3-yl) N-(1,3-dihydroxypropan-2-yl)carbamate is sourced from PubChem (CID 87190062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).