(3S,4S)-4-hydroxy-2,2-dimethyl-3-[(1-methyl-2-oxo-4-pyridinyl)amino]-3,4-dihydrochromene-6-carbonitrile

C18H19N3O3 — CID 57042419

IUPAC(3S,4S)-4-hydroxy-2,2-dimethyl-3-[(1-methyl-2-oxo-4-pyridinyl)amino]-3,4-dihydrochromene-6-carbonitrile
SMILESCn1ccc(N[C@H]2[C@@H](O)c3cc(C#N)ccc3OC2(C)C)cc1=O
InChIInChI=1S/C18H19N3O3/c1-18(2)17(20-12-6-7-21(3)15(22)9-12)16(23)13-8-11(10-19)4-5-14(13)24-18/h4-9,16-17,20,23H,1-3H3/t16-,17-/m0/s1
InChIKeyRPRORABLBPWOAJ-IRXDYDNUSA-N
MW325.37 g/mol
LogP1.94
Rot. Bonds2

About (3S,4S)-4-hydroxy-2,2-dimethyl-3-[(1-methyl-2-oxo-4-pyridinyl)amino]-3,4-dihydrochromene-6-carbonitrile

(3S,4S)-4-hydroxy-2,2-dimethyl-3-[(1-methyl-2-oxo-4-pyridinyl)amino]-3,4-dihydrochromene-6-carbonitrile (PubChem CID 57042419) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (3S,4S)-4-hydroxy-2,2-dimethyl-3-[(1-methyl-2-oxo-4-pyridinyl)amino]-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4S)-4-hydroxy-2,2-dimethyl-3-[(1-methyl-2-oxo-4-pyridinyl)amino]-3,4-dihydrochromene-6-carbonitrile
PubChem CID57042419
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(3S,4S)-4-hydroxy-2,2-dimethyl-3-[(1-methyl-2-oxo-4-pyridinyl)amino]-3,4-dihydrochromene-6-carbonitrile
SMILESCn1ccc(N[C@H]2[C@@H](O)c3cc(C#N)ccc3OC2(C)C)cc1=O
InChIInChI=1S/C18H19N3O3/c1-18(2)17(20-12-6-7-21(3)15(22)9-12)16(23)13-8-11(10-19)4-5-14(13)24-18/h4-9,16-17,20,23H,1-3H3/t16-,17-/m0/s1
InChIKeyRPRORABLBPWOAJ-IRXDYDNUSA-N
XLogP1.94
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-hydroxy-2,2-dimethyl-3-[(1-methyl-2-oxo-4-pyridinyl)amino]-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3S,4S)-4-hydroxy-2,2-dimethyl-3-[(1-methyl-2-oxo-4-pyridinyl)amino]-3,4-dihydrochromene-6-carbonitrile (CID 57042419) is (3S,4S)-4-hydroxy-2,2-dimethyl-3-[(1-methyl-2-oxo-4-pyridinyl)amino]-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3S,4S)-4-hydroxy-2,2-dimethyl-3-[(1-methyl-2-oxo-4-pyridinyl)amino]-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3S,4S)-4-hydroxy-2,2-dimethyl-3-[(1-methyl-2-oxo-4-pyridinyl)amino]-3,4-dihydrochromene-6-carbonitrile is Cn1ccc(N[C@H]2[C@@H](O)c3cc(C#N)ccc3OC2(C)C)cc1=O.
What is the InChIKey of (3S,4S)-4-hydroxy-2,2-dimethyl-3-[(1-methyl-2-oxo-4-pyridinyl)amino]-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is RPRORABLBPWOAJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-18(2)17(20-12-6-7-21(3)15(22)9-12)16(23)13-8-11(10-19)4-5-14(13)24-18/h4-9,16-17,20,23H,1-3H3/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-4-hydroxy-2,2-dimethyl-3-[(1-methyl-2-oxo-4-pyridinyl)amino]-3,4-dihydrochromene-6-carbonitrile?
(3S,4S)-4-hydroxy-2,2-dimethyl-3-[(1-methyl-2-oxo-4-pyridinyl)amino]-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 325.37 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-hydroxy-2,2-dimethyl-3-[(1-methyl-2-oxo-4-pyridinyl)amino]-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 57042419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).