3-[(1S,2S)-2-hydroxycyclohexyl]-6-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzo[h]quinazolin-4-one

C26H28N6O3 — CID 53302467

IUPAC3-[(1S,2S)-2-hydroxycyclohexyl]-6-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzo[h]quinazolin-4-one
SMILESCn1cc(N2CCN(c3cc4c(=O)n([C@H]5CCCC[C@@H]5O)cnc4c4ccccc34)CC2=O)cn1
InChIInChI=1S/C26H28N6O3/c1-29-14-17(13-28-29)31-11-10-30(15-24(31)34)22-12-20-25(19-7-3-2-6-18(19)22)27-16-32(26(20)35)21-8-4-5-9-23(21)33/h2-3,6-7,12-14,16,21,23,33H,4-5,8-11,15H2,1H3/t21-,23-/m0/s1
InChIKeyIQAQWGYVDFJCTB-GMAHTHKFSA-N
MW472.55 g/mol
LogP2.61
Rot. Bonds3

About 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzo[h]quinazolin-4-one

3-[(1S,2S)-2-hydroxycyclohexyl]-6-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzo[h]quinazolin-4-one (PubChem CID 53302467) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzo[h]quinazolin-4-one
PubChem CID53302467
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name3-[(1S,2S)-2-hydroxycyclohexyl]-6-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzo[h]quinazolin-4-one
SMILESCn1cc(N2CCN(c3cc4c(=O)n([C@H]5CCCC[C@@H]5O)cnc4c4ccccc34)CC2=O)cn1
InChIInChI=1S/C26H28N6O3/c1-29-14-17(13-28-29)31-11-10-30(15-24(31)34)22-12-20-25(19-7-3-2-6-18(19)22)27-16-32(26(20)35)21-8-4-5-9-23(21)33/h2-3,6-7,12-14,16,21,23,33H,4-5,8-11,15H2,1H3/t21-,23-/m0/s1
InChIKeyIQAQWGYVDFJCTB-GMAHTHKFSA-N
XLogP2.61
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzo[h]quinazolin-4-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzo[h]quinazolin-4-one (CID 53302467) is 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzo[h]quinazolin-4-one.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzo[h]quinazolin-4-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzo[h]quinazolin-4-one is Cn1cc(N2CCN(c3cc4c(=O)n([C@H]5CCCC[C@@H]5O)cnc4c4ccccc34)CC2=O)cn1.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzo[h]quinazolin-4-one?
The InChIKey is IQAQWGYVDFJCTB-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-29-14-17(13-28-29)31-11-10-30(15-24(31)34)22-12-20-25(19-7-3-2-6-18(19)22)27-16-32(26(20)35)21-8-4-5-9-23(21)33/h2-3,6-7,12-14,16,21,23,33H,4-5,8-11,15H2,1H3/t21-,23-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzo[h]quinazolin-4-one?
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzo[h]quinazolin-4-one has a molecular weight of 472.55 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-hydroxycyclohexyl]-6-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 53302467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).