(E)-3-(4-chlorophenyl)-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide

C25H22ClN5O2 — CID 11948541

IUPAC(E)-3-(4-chlorophenyl)-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide
SMILESCOc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)/C=C/c3ccc(Cl)cc3)C4)c2n1
InChIInChI=1S/C25H22ClN5O2/c1-33-24-11-9-21-25(29-24)22(12-13-27-21)31-15-17-14-19(7-8-20(17)30-31)28-23(32)10-4-16-2-5-18(26)6-3-16/h2-6,9-13,15,19H,7-8,14H2,1H3,(H,28,32)/b10-4+
InChIKeyMAIDQBRXYHWGMP-ONNFQVAWSA-N
MW459.94 g/mol
LogP4.16
Rot. Bonds5

About (E)-3-(4-chlorophenyl)-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide (PubChem CID 11948541) has the molecular formula C25H22ClN5O2 and a molecular weight of 459.94 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide
PubChem CID11948541
Molecular FormulaC25H22ClN5O2
Molecular Weight459.94 g/mol
Exact Mass459.15
IUPAC Name(E)-3-(4-chlorophenyl)-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide
SMILESCOc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)/C=C/c3ccc(Cl)cc3)C4)c2n1
InChIInChI=1S/C25H22ClN5O2/c1-33-24-11-9-21-25(29-24)22(12-13-27-21)31-15-17-14-19(7-8-20(17)30-31)28-23(32)10-4-16-2-5-18(26)6-3-16/h2-6,9-13,15,19H,7-8,14H2,1H3,(H,28,32)/b10-4+
InChIKeyMAIDQBRXYHWGMP-ONNFQVAWSA-N
XLogP4.16
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 54.16
H-Bond Donors ≤ 51
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 (E)-3-(4-chlorophenyl)-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide (CID 11948541) is (E)-3-(4-chlorophenyl)-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide is COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)/C=C/c3ccc(Cl)cc3)C4)c2n1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide?
The InChIKey is MAIDQBRXYHWGMP-ONNFQVAWSA-N. The full InChI is InChI=1S/C25H22ClN5O2/c1-33-24-11-9-21-25(29-24)22(12-13-27-21)31-15-17-14-19(7-8-20(17)30-31)28-23(32)10-4-16-2-5-18(26)6-3-16/h2-6,9-13,15,19H,7-8,14H2,1H3,(H,28,32)/b10-4+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide has a molecular weight of 459.94 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide is sourced from PubChem (CID 11948541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).