1-[4-[(6R,7R)-7-(7-hydroxy-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C24H28N6O2 — CID 139388597

IUPAC1-[4-[(6R,7R)-7-(7-hydroxy-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c2C[C@@H](C)[C@H](c2c(C)cc(O)c4[nH]ncc24)C3)CC1
InChIInChI=1S/C24H28N6O2/c1-4-21(32)29-5-7-30(8-6-29)24-17-9-14(2)16(11-19(17)25-13-26-24)22-15(3)10-20(31)23-18(22)12-27-28-23/h4,10,12-14,16,31H,1,5-9,11H2,2-3H3,(H,27,28)/t14-,16-/m1/s1
InChIKeyIXBNWGJSVAASSB-GDBMZVCRSA-N
MW432.53 g/mol
LogP2.72
Rot. Bonds3

About 1-[4-[(6R,7R)-7-(7-hydroxy-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[(6R,7R)-7-(7-hydroxy-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139388597) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-[4-[(6R,7R)-7-(7-hydroxy-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[(6R,7R)-7-(7-hydroxy-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID139388597
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name1-[4-[(6R,7R)-7-(7-hydroxy-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c2C[C@@H](C)[C@H](c2c(C)cc(O)c4[nH]ncc24)C3)CC1
InChIInChI=1S/C24H28N6O2/c1-4-21(32)29-5-7-30(8-6-29)24-17-9-14(2)16(11-19(17)25-13-26-24)22-15(3)10-20(31)23-18(22)12-27-28-23/h4,10,12-14,16,31H,1,5-9,11H2,2-3H3,(H,27,28)/t14-,16-/m1/s1
InChIKeyIXBNWGJSVAASSB-GDBMZVCRSA-N
XLogP2.72
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.72
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 1-[4-[(6R,7R)-7-(7-hydroxy-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[(6R,7R)-7-(7-hydroxy-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139388597) is 1-[4-[(6R,7R)-7-(7-hydroxy-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[(6R,7R)-7-(7-hydroxy-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[(6R,7R)-7-(7-hydroxy-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c2C[C@@H](C)[C@H](c2c(C)cc(O)c4[nH]ncc24)C3)CC1.
What is the InChIKey of 1-[4-[(6R,7R)-7-(7-hydroxy-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is IXBNWGJSVAASSB-GDBMZVCRSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-4-21(32)29-5-7-30(8-6-29)24-17-9-14(2)16(11-19(17)25-13-26-24)22-15(3)10-20(31)23-18(22)12-27-28-23/h4,10,12-14,16,31H,1,5-9,11H2,2-3H3,(H,27,28)/t14-,16-/m1/s1.
What are the key properties of 1-[4-[(6R,7R)-7-(7-hydroxy-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[(6R,7R)-7-(7-hydroxy-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 432.53 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6R,7R)-7-(7-hydroxy-5-methyl-1H-indazol-4-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139388597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).