1-[(3S)-3-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C24H28N6O — CID 139388529

IUPAC1-[(3S)-3-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c2CCC(c2c(C)ccc4[nH]ncc24)C3)[C@@H](C)C1
InChIInChI=1S/C24H28N6O/c1-4-22(31)29-9-10-30(16(3)13-29)24-18-7-6-17(11-21(18)25-14-26-24)23-15(2)5-8-20-19(23)12-27-28-20/h4-5,8,12,14,16-17H,1,6-7,9-11,13H2,2-3H3,(H,27,28)/t16-,17?/m0/s1
InChIKeyMBPPZCHPUVJHGP-BHWOMJMDSA-N
MW416.53 g/mol
LogP3.16
Rot. Bonds3

About 1-[(3S)-3-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[(3S)-3-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139388529) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-[(3S)-3-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID139388529
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name1-[(3S)-3-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c2CCC(c2c(C)ccc4[nH]ncc24)C3)[C@@H](C)C1
InChIInChI=1S/C24H28N6O/c1-4-22(31)29-9-10-30(16(3)13-29)24-18-7-6-17(11-21(18)25-14-26-24)23-15(2)5-8-20-19(23)12-27-28-20/h4-5,8,12,14,16-17H,1,6-7,9-11,13H2,2-3H3,(H,27,28)/t16-,17?/m0/s1
InChIKeyMBPPZCHPUVJHGP-BHWOMJMDSA-N
XLogP3.16
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.16
H-Bond Donors ≤ 51
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 1-[(3S)-3-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139388529) is 1-[(3S)-3-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c2CCC(c2c(C)ccc4[nH]ncc24)C3)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-3-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is MBPPZCHPUVJHGP-BHWOMJMDSA-N. The full InChI is InChI=1S/C24H28N6O/c1-4-22(31)29-9-10-30(16(3)13-29)24-18-7-6-17(11-21(18)25-14-26-24)23-15(2)5-8-20-19(23)12-27-28-20/h4-5,8,12,14,16-17H,1,6-7,9-11,13H2,2-3H3,(H,27,28)/t16-,17?/m0/s1.
What are the key properties of 1-[(3S)-3-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[(3S)-3-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 416.53 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139388529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).