(E)-3-[3-cyano-4,6-dimethyl-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enamide

C30H34N4O2 — CID 69060609

IUPAC(E)-3-[3-cyano-4,6-dimethyl-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enamide
SMILESCc1cc(C)c2c(C#N)c(/C=C/C(=O)N[C@H]3CCOC(C)(C)C3)n([C@@H]3CCCc4ccccc43)c2n1
InChIInChI=1S/C30H34N4O2/c1-19-16-20(2)32-29-28(19)24(18-31)26(12-13-27(35)33-22-14-15-36-30(3,4)17-22)34(29)25-11-7-9-21-8-5-6-10-23(21)25/h5-6,8,10,12-13,16,22,25H,7,9,11,14-15,17H2,1-4H3,(H,33,35)/b13-12+/t22-,25+/m0/s1
InChIKeyQYWZEQKSKFBZAF-LLYJWUDESA-N
MW482.63 g/mol
LogP5.54
Rot. Bonds4

About (E)-3-[3-cyano-4,6-dimethyl-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enamide

(E)-3-[3-cyano-4,6-dimethyl-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enamide (PubChem CID 69060609) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is (E)-3-[3-cyano-4,6-dimethyl-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-cyano-4,6-dimethyl-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enamide
PubChem CID69060609
Molecular FormulaC30H34N4O2
Molecular Weight482.63 g/mol
Exact Mass482.27
IUPAC Name(E)-3-[3-cyano-4,6-dimethyl-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enamide
SMILESCc1cc(C)c2c(C#N)c(/C=C/C(=O)N[C@H]3CCOC(C)(C)C3)n([C@@H]3CCCc4ccccc43)c2n1
InChIInChI=1S/C30H34N4O2/c1-19-16-20(2)32-29-28(19)24(18-31)26(12-13-27(35)33-22-14-15-36-30(3,4)17-22)34(29)25-11-7-9-21-8-5-6-10-23(21)25/h5-6,8,10,12-13,16,22,25H,7,9,11,14-15,17H2,1-4H3,(H,33,35)/b13-12+/t22-,25+/m0/s1
InChIKeyQYWZEQKSKFBZAF-LLYJWUDESA-N
XLogP5.54
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[3-cyano-4,6-dimethyl-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-cyano-4,6-dimethyl-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enamide?
The IUPAC name of (E)-3-[3-cyano-4,6-dimethyl-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enamide (CID 69060609) is (E)-3-[3-cyano-4,6-dimethyl-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-cyano-4,6-dimethyl-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-cyano-4,6-dimethyl-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enamide is Cc1cc(C)c2c(C#N)c(/C=C/C(=O)N[C@H]3CCOC(C)(C)C3)n([C@@H]3CCCc4ccccc43)c2n1.
What is the InChIKey of (E)-3-[3-cyano-4,6-dimethyl-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enamide?
The InChIKey is QYWZEQKSKFBZAF-LLYJWUDESA-N. The full InChI is InChI=1S/C30H34N4O2/c1-19-16-20(2)32-29-28(19)24(18-31)26(12-13-27(35)33-22-14-15-36-30(3,4)17-22)34(29)25-11-7-9-21-8-5-6-10-23(21)25/h5-6,8,10,12-13,16,22,25H,7,9,11,14-15,17H2,1-4H3,(H,33,35)/b13-12+/t22-,25+/m0/s1.
What are the key properties of (E)-3-[3-cyano-4,6-dimethyl-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enamide?
(E)-3-[3-cyano-4,6-dimethyl-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enamide has a molecular weight of 482.63 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-cyano-4,6-dimethyl-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enamide is sourced from PubChem (CID 69060609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).