(1R,2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-4-naphthalen-2-yl-2-oxobutanamide;4-naphthalen-2-yl-2-oxobutanoic acid;hydroiodide

C58H65Cl2IN4O9 — CID 157435446

IUPAC(1R,2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-4-naphthalen-2-yl-2-oxobutanamide;4-naphthalen-2-yl-2-oxobutanoic acid;hydroiodide
SMILESI.N[C@H](CN1CCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1.O=C(CCc1ccc2ccccc2c1)C(=O)N[C@H](CN1CCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1.O=C(O)C(=O)CCc1ccc2ccccc2c1
InChIInChI=1S/C29H31ClN2O4.C15H21ClN2O2.C14H12O3.HI/c30-24-17-22(9-13-27(24)36-23-10-11-23)28(34)25(18-32-14-3-15-32)31-29(35)26(33)12-7-19-6-8-20-4-1-2-5-21(20)16-19;16-12-8-10(2-5-14(12)20-11-3-4-11)15(19)13(17)9-18-6-1-7-18;15-13(14(16)17)8-6-10-5-7-11-3-1-2-4-12(11)9-10;/h1-2,4-6,8-9,13,16-17,23,25,28,34H,3,7,10-12,14-15,18H2,(H,31,35);2,5,8,11,13,15,19H,1,3-4,6-7,9,17H2;1-5,7,9H,6,8H2,(H,16,17);1H/t25-,28-;13-,15-;;/m11../s1
InChIKeyTUJDBIVWNDBAEY-VHBTXEJGSA-N
MW1159.99 g/mol
LogP9.45
Rot. Bonds21

About (1R,2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-4-naphthalen-2-yl-2-oxobutanamide;4-naphthalen-2-yl-2-oxobutanoic acid;hydroiodide

(1R,2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-4-naphthalen-2-yl-2-oxobutanamide;4-naphthalen-2-yl-2-oxobutanoic acid;hydroiodide (PubChem CID 157435446) has the molecular formula C58H65Cl2IN4O9 and a molecular weight of 1159.99 g/mol. Its IUPAC name is (1R,2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-4-naphthalen-2-yl-2-oxobutanamide;4-naphthalen-2-yl-2-oxobutanoic acid;hydroiodide.

Molecular Properties

Compound Name(1R,2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-4-naphthalen-2-yl-2-oxobutanamide;4-naphthalen-2-yl-2-oxobutanoic acid;hydroiodide
PubChem CID157435446
Molecular FormulaC58H65Cl2IN4O9
Molecular Weight1159.99 g/mol
Exact Mass1158.32
IUPAC Name(1R,2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-4-naphthalen-2-yl-2-oxobutanamide;4-naphthalen-2-yl-2-oxobutanoic acid;hydroiodide
SMILESI.N[C@H](CN1CCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1.O=C(CCc1ccc2ccccc2c1)C(=O)N[C@H](CN1CCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1.O=C(O)C(=O)CCc1ccc2ccccc2c1
InChIInChI=1S/C29H31ClN2O4.C15H21ClN2O2.C14H12O3.HI/c30-24-17-22(9-13-27(24)36-23-10-11-23)28(34)25(18-32-14-3-15-32)31-29(35)26(33)12-7-19-6-8-20-4-1-2-5-21(20)16-19;16-12-8-10(2-5-14(12)20-11-3-4-11)15(19)13(17)9-18-6-1-7-18;15-13(14(16)17)8-6-10-5-7-11-3-1-2-4-12(11)9-10;/h1-2,4-6,8-9,13,16-17,23,25,28,34H,3,7,10-12,14-15,18H2,(H,31,35);2,5,8,11,13,15,19H,1,3-4,6-7,9,17H2;1-5,7,9H,6,8H2,(H,16,17);1H/t25-,28-;13-,15-;;/m11../s1
InChIKeyTUJDBIVWNDBAEY-VHBTXEJGSA-N
XLogP9.45
TPSA191.96 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.99
LogP ≤ 59.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1R,2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-4-naphthalen-2-yl-2-oxobutanamide;4-naphthalen-2-yl-2-oxobutanoic acid;hydroiodide with MolForge

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Related Compounds

N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide
CID 123682110
(2R)-2-amino-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide;2,2-difluoro-4-naphthalen-2-ylbutanoic acid;methane
CID 159066949
(2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;(2R,5E)-2-(azetidin-1-ylmethyl)-1-(3-chloro-4-cyclopropyloxyphenyl)-7-(6-fluoronaphthalen-2-yl)-1-hydroxy-5-hydroxyiminoheptan-4-one;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanoic acid;hydroiodide
CID 172916947
N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(6-chloronaphthalen-2-yl)-2-oxoacetamide
CID 123378125
(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide
CID 118058077
(1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetamide;2-oxo-2-[4-(1-propan-2-ylindol-6-yl)phenyl]acetic acid
CID 158432821
benzyl N-[(1R,2R)-3-(azetidin-1-yl)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1-hydroxypropan-2-yl]carbamate
CID 118058510
N-[(1R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1H-benzo[h][2,3]benzoxazine-4-carboxamide
CID 138741578
(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-2-(methylamino)-3-pyrrolidin-1-ylpropan-1-ol
CID 122535002
(1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetamide;2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetic acid
CID 161489487
(1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-5-yl)pyrrolidine-3-carboxamide;(3R)-1-(1-methylindazol-5-yl)pyrrolidine-3-carboxylic acid
CID 159472283
N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoacetamide
CID 123942054

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-4-naphthalen-2-yl-2-oxobutanamide;4-naphthalen-2-yl-2-oxobutanoic acid;hydroiodide?
The IUPAC name of (1R,2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-4-naphthalen-2-yl-2-oxobutanamide;4-naphthalen-2-yl-2-oxobutanoic acid;hydroiodide (CID 157435446) is (1R,2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-4-naphthalen-2-yl-2-oxobutanamide;4-naphthalen-2-yl-2-oxobutanoic acid;hydroiodide.
What is the SMILES notation for (1R,2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-4-naphthalen-2-yl-2-oxobutanamide;4-naphthalen-2-yl-2-oxobutanoic acid;hydroiodide?
The canonical SMILES for (1R,2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-4-naphthalen-2-yl-2-oxobutanamide;4-naphthalen-2-yl-2-oxobutanoic acid;hydroiodide is I.N[C@H](CN1CCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1.O=C(CCc1ccc2ccccc2c1)C(=O)N[C@H](CN1CCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1.O=C(O)C(=O)CCc1ccc2ccccc2c1.
What is the InChIKey of (1R,2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-4-naphthalen-2-yl-2-oxobutanamide;4-naphthalen-2-yl-2-oxobutanoic acid;hydroiodide?
The InChIKey is TUJDBIVWNDBAEY-VHBTXEJGSA-N. The full InChI is InChI=1S/C29H31ClN2O4.C15H21ClN2O2.C14H12O3.HI/c30-24-17-22(9-13-27(24)36-23-10-11-23)28(34)25(18-32-14-3-15-32)31-29(35)26(33)12-7-19-6-8-20-4-1-2-5-21(20)16-19;16-12-8-10(2-5-14(12)20-11-3-4-11)15(19)13(17)9-18-6-1-7-18;15-13(14(16)17)8-6-10-5-7-11-3-1-2-4-12(11)9-10;/h1-2,4-6,8-9,13,16-17,23,25,28,34H,3,7,10-12,14-15,18H2,(H,31,35);2,5,8,11,13,15,19H,1,3-4,6-7,9,17H2;1-5,7,9H,6,8H2,(H,16,17);1H/t25-,28-;13-,15-;;/m11../s1.
What are the key properties of (1R,2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-4-naphthalen-2-yl-2-oxobutanamide;4-naphthalen-2-yl-2-oxobutanoic acid;hydroiodide?
(1R,2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-4-naphthalen-2-yl-2-oxobutanamide;4-naphthalen-2-yl-2-oxobutanoic acid;hydroiodide has a molecular weight of 1159.99 g/mol, XLogP of 9.45, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-4-naphthalen-2-yl-2-oxobutanamide;4-naphthalen-2-yl-2-oxobutanoic acid;hydroiodide is sourced from PubChem (CID 157435446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).