3-[3-cyano-4,6-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-N-(oxan-4-yl)prop-2-enamide

C29H32N4O2 — CID 69092280

IUPAC3-[3-cyano-4,6-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-N-(oxan-4-yl)prop-2-enamide
SMILESCc1cc(C)c2c(C#N)c(C=CC(=O)N(C)C3CCOCC3)n(C3CCCc4ccccc43)c2n1
InChIInChI=1S/C29H32N4O2/c1-19-17-20(2)31-29-28(19)24(18-30)26(11-12-27(34)32(3)22-13-15-35-16-14-22)33(29)25-10-6-8-21-7-4-5-9-23(21)25/h4-5,7,9,11-12,17,22,25H,6,8,10,13-16H2,1-3H3
InChIKeyXPLUSWLBAFTANV-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.10
Rot. Bonds4

About 3-[3-cyano-4,6-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-N-(oxan-4-yl)prop-2-enamide

3-[3-cyano-4,6-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-N-(oxan-4-yl)prop-2-enamide (PubChem CID 69092280) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-[3-cyano-4,6-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-N-(oxan-4-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[3-cyano-4,6-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-N-(oxan-4-yl)prop-2-enamide
PubChem CID69092280
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name3-[3-cyano-4,6-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-N-(oxan-4-yl)prop-2-enamide
SMILESCc1cc(C)c2c(C#N)c(C=CC(=O)N(C)C3CCOCC3)n(C3CCCc4ccccc43)c2n1
InChIInChI=1S/C29H32N4O2/c1-19-17-20(2)31-29-28(19)24(18-30)26(11-12-27(34)32(3)22-13-15-35-16-14-22)33(29)25-10-6-8-21-7-4-5-9-23(21)25/h4-5,7,9,11-12,17,22,25H,6,8,10,13-16H2,1-3H3
InChIKeyXPLUSWLBAFTANV-UHFFFAOYSA-N
XLogP5.10
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[3-cyano-4,6-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-N-(oxan-4-yl)prop-2-enamide?
The IUPAC name of 3-[3-cyano-4,6-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-N-(oxan-4-yl)prop-2-enamide (CID 69092280) is 3-[3-cyano-4,6-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-N-(oxan-4-yl)prop-2-enamide.
What is the SMILES notation for 3-[3-cyano-4,6-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-N-(oxan-4-yl)prop-2-enamide?
The canonical SMILES for 3-[3-cyano-4,6-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-N-(oxan-4-yl)prop-2-enamide is Cc1cc(C)c2c(C#N)c(C=CC(=O)N(C)C3CCOCC3)n(C3CCCc4ccccc43)c2n1.
What is the InChIKey of 3-[3-cyano-4,6-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-N-(oxan-4-yl)prop-2-enamide?
The InChIKey is XPLUSWLBAFTANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-19-17-20(2)31-29-28(19)24(18-30)26(11-12-27(34)32(3)22-13-15-35-16-14-22)33(29)25-10-6-8-21-7-4-5-9-23(21)25/h4-5,7,9,11-12,17,22,25H,6,8,10,13-16H2,1-3H3.
What are the key properties of 3-[3-cyano-4,6-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-N-(oxan-4-yl)prop-2-enamide?
3-[3-cyano-4,6-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-N-(oxan-4-yl)prop-2-enamide has a molecular weight of 468.60 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyano-4,6-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-N-(oxan-4-yl)prop-2-enamide is sourced from PubChem (CID 69092280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).