(6S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide

C23H24Cl2N2O3 — CID 56849326

IUPAC(6S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
SMILESO=C(C1=C(c2ccc(O)cc2)CCN[C@@H]1CO)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIInChI=1S/C23H24Cl2N2O3/c24-19-3-1-2-15(22(19)25)12-27(16-6-7-16)23(30)21-18(10-11-26-20(21)13-28)14-4-8-17(29)9-5-14/h1-5,8-9,16,20,26,28-29H,6-7,10-13H2/t20-/m1/s1
InChIKeyYVMYYFMZPFPFBV-HXUWFJFHSA-N
MW447.36 g/mol
LogP4.00
Rot. Bonds6

About (6S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide

(6S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide (PubChem CID 56849326) has the molecular formula C23H24Cl2N2O3 and a molecular weight of 447.36 g/mol. Its IUPAC name is (6S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide.

Molecular Properties

Compound Name(6S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
PubChem CID56849326
Molecular FormulaC23H24Cl2N2O3
Molecular Weight447.36 g/mol
Exact Mass446.12
IUPAC Name(6S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
SMILESO=C(C1=C(c2ccc(O)cc2)CCN[C@@H]1CO)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIInChI=1S/C23H24Cl2N2O3/c24-19-3-1-2-15(22(19)25)12-27(16-6-7-16)23(30)21-18(10-11-26-20(21)13-28)14-4-8-17(29)9-5-14/h1-5,8-9,16,20,26,28-29H,6-7,10-13H2/t20-/m1/s1
InChIKeyYVMYYFMZPFPFBV-HXUWFJFHSA-N
XLogP4.00
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-4-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
CID 10393895
(6S)-N-[(2-chloro-3-iodophenyl)methyl]-N-cyclopropyl-6-(methoxymethoxymethyl)-4-(3-phenylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
CID 66596172
N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3-ethyl-5-phenylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
CID 59177398
N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
CID 66590054
N-[(2,3-dichlorophenyl)methyl]-2-methyl-N-piperidin-4-ylpropanamide
CID 11587945
N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide
CID 69301683
N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
CID 11555258
N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
CID 66589838
tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177500
N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]pyridine-3-carboxamide
CID 154454654
(6S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-6-(hydroxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
CID 56848843
(1R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 142678623

Frequently Asked Questions

What is the IUPAC name of (6S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide?
The IUPAC name of (6S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide (CID 56849326) is (6S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide.
What is the SMILES notation for (6S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide?
The canonical SMILES for (6S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide is O=C(C1=C(c2ccc(O)cc2)CCN[C@@H]1CO)N(Cc1cccc(Cl)c1Cl)C1CC1.
What is the InChIKey of (6S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide?
The InChIKey is YVMYYFMZPFPFBV-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24Cl2N2O3/c24-19-3-1-2-15(22(19)25)12-27(16-6-7-16)23(30)21-18(10-11-26-20(21)13-28)14-4-8-17(29)9-5-14/h1-5,8-9,16,20,26,28-29H,6-7,10-13H2/t20-/m1/s1.
What are the key properties of (6S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide?
(6S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide has a molecular weight of 447.36 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-6-(hydroxymethyl)-4-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide is sourced from PubChem (CID 56849326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).