2-[2-cyclopropyl-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one

C22H32N4O2 — CID 147692304

IUPAC2-[2-cyclopropyl-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one
SMILESCOCCn1c(C(CC2CC2)N2C[C@@H](C)N[C@@H](C)C2)nc2ccccc2c1=O
InChIInChI=1S/C22H32N4O2/c1-15-13-25(14-16(2)23-15)20(12-17-8-9-17)21-24-19-7-5-4-6-18(19)22(27)26(21)10-11-28-3/h4-7,15-17,20,23H,8-14H2,1-3H3/t15-,16+,20?
InChIKeyGRFCZRNQISSJIO-NYTJIUQPSA-N
MW384.52 g/mol
LogP2.57
Rot. Bonds7

About 2-[2-cyclopropyl-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one

2-[2-cyclopropyl-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one (PubChem CID 147692304) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-[2-cyclopropyl-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-cyclopropyl-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one
PubChem CID147692304
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name2-[2-cyclopropyl-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one
SMILESCOCCn1c(C(CC2CC2)N2C[C@@H](C)N[C@@H](C)C2)nc2ccccc2c1=O
InChIInChI=1S/C22H32N4O2/c1-15-13-25(14-16(2)23-15)20(12-17-8-9-17)21-24-19-7-5-4-6-18(19)22(27)26(21)10-11-28-3/h4-7,15-17,20,23H,8-14H2,1-3H3/t15-,16+,20?
InChIKeyGRFCZRNQISSJIO-NYTJIUQPSA-N
XLogP2.57
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopropyl-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one?
The IUPAC name of 2-[2-cyclopropyl-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one (CID 147692304) is 2-[2-cyclopropyl-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-cyclopropyl-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one?
The canonical SMILES for 2-[2-cyclopropyl-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one is COCCn1c(C(CC2CC2)N2C[C@@H](C)N[C@@H](C)C2)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-cyclopropyl-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one?
The InChIKey is GRFCZRNQISSJIO-NYTJIUQPSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-15-13-25(14-16(2)23-15)20(12-17-8-9-17)21-24-19-7-5-4-6-18(19)22(27)26(21)10-11-28-3/h4-7,15-17,20,23H,8-14H2,1-3H3/t15-,16+,20?.
What are the key properties of 2-[2-cyclopropyl-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one?
2-[2-cyclopropyl-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one has a molecular weight of 384.52 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopropyl-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one is sourced from PubChem (CID 147692304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).