(3R,4S)-4-(N-[(Z)-2-amino-4-oxopent-2-enyl]anilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C23H25N3O3 — CID 18666823

IUPAC(3R,4S)-4-(N-[(Z)-2-amino-4-oxopent-2-enyl]anilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC(=O)/C=C(\N)CN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C23H25N3O3/c1-15(27)11-17(25)14-26(18-7-5-4-6-8-18)21-19-12-16(13-24)9-10-20(19)29-23(2,3)22(21)28/h4-12,21-22,28H,14,25H2,1-3H3/b17-11-/t21-,22+/m0/s1
InChIKeyWSTKLZUWXGLOHR-GMLUUEFSSA-N
MW391.47 g/mol
LogP3.07
Rot. Bonds5

About (3R,4S)-4-(N-[(Z)-2-amino-4-oxopent-2-enyl]anilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

(3R,4S)-4-(N-[(Z)-2-amino-4-oxopent-2-enyl]anilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 18666823) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (3R,4S)-4-(N-[(Z)-2-amino-4-oxopent-2-enyl]anilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-4-(N-[(Z)-2-amino-4-oxopent-2-enyl]anilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID18666823
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(3R,4S)-4-(N-[(Z)-2-amino-4-oxopent-2-enyl]anilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC(=O)/C=C(\N)CN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C23H25N3O3/c1-15(27)11-17(25)14-26(18-7-5-4-6-8-18)21-19-12-16(13-24)9-10-20(19)29-23(2,3)22(21)28/h4-12,21-22,28H,14,25H2,1-3H3/b17-11-/t21-,22+/m0/s1
InChIKeyWSTKLZUWXGLOHR-GMLUUEFSSA-N
XLogP3.07
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(N-[(Z)-2-amino-4-oxopent-2-enyl]anilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3R,4S)-4-(N-[(Z)-2-amino-4-oxopent-2-enyl]anilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 18666823) is (3R,4S)-4-(N-[(Z)-2-amino-4-oxopent-2-enyl]anilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3R,4S)-4-(N-[(Z)-2-amino-4-oxopent-2-enyl]anilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3R,4S)-4-(N-[(Z)-2-amino-4-oxopent-2-enyl]anilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CC(=O)/C=C(\N)CN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O.
What is the InChIKey of (3R,4S)-4-(N-[(Z)-2-amino-4-oxopent-2-enyl]anilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is WSTKLZUWXGLOHR-GMLUUEFSSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-15(27)11-17(25)14-26(18-7-5-4-6-8-18)21-19-12-16(13-24)9-10-20(19)29-23(2,3)22(21)28/h4-12,21-22,28H,14,25H2,1-3H3/b17-11-/t21-,22+/m0/s1.
What are the key properties of (3R,4S)-4-(N-[(Z)-2-amino-4-oxopent-2-enyl]anilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
(3R,4S)-4-(N-[(Z)-2-amino-4-oxopent-2-enyl]anilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 391.47 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(N-[(Z)-2-amino-4-oxopent-2-enyl]anilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 18666823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).