(6S)-6-[(2R)-butan-2-yl]-2-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one

C21H32N2O — CID 130400440

IUPAC(6S)-6-[(2R)-butan-2-yl]-2-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one
SMILESCC[C@@H](C)[C@@H]1CCCCc2cc(N3CCN(C)CC3)ccc2C1=O
InChIInChI=1S/C21H32N2O/c1-4-16(2)19-8-6-5-7-17-15-18(9-10-20(17)21(19)24)23-13-11-22(3)12-14-23/h9-10,15-16,19H,4-8,11-14H2,1-3H3/t16-,19+/m1/s1
InChIKeyYWKKEAALRDTGAQ-APWZRJJASA-N
MW328.50 g/mol
LogP4.01
Rot. Bonds3

About (6S)-6-[(2R)-butan-2-yl]-2-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one

(6S)-6-[(2R)-butan-2-yl]-2-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one (PubChem CID 130400440) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is (6S)-6-[(2R)-butan-2-yl]-2-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one.

Molecular Properties

Compound Name(6S)-6-[(2R)-butan-2-yl]-2-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one
PubChem CID130400440
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name(6S)-6-[(2R)-butan-2-yl]-2-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one
SMILESCC[C@@H](C)[C@@H]1CCCCc2cc(N3CCN(C)CC3)ccc2C1=O
InChIInChI=1S/C21H32N2O/c1-4-16(2)19-8-6-5-7-17-15-18(9-10-20(17)21(19)24)23-13-11-22(3)12-14-23/h9-10,15-16,19H,4-8,11-14H2,1-3H3/t16-,19+/m1/s1
InChIKeyYWKKEAALRDTGAQ-APWZRJJASA-N
XLogP4.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(2R)-butan-2-yl]-2-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one?
The IUPAC name of (6S)-6-[(2R)-butan-2-yl]-2-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one (CID 130400440) is (6S)-6-[(2R)-butan-2-yl]-2-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one.
What is the SMILES notation for (6S)-6-[(2R)-butan-2-yl]-2-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one?
The canonical SMILES for (6S)-6-[(2R)-butan-2-yl]-2-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one is CC[C@@H](C)[C@@H]1CCCCc2cc(N3CCN(C)CC3)ccc2C1=O.
What is the InChIKey of (6S)-6-[(2R)-butan-2-yl]-2-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one?
The InChIKey is YWKKEAALRDTGAQ-APWZRJJASA-N. The full InChI is InChI=1S/C21H32N2O/c1-4-16(2)19-8-6-5-7-17-15-18(9-10-20(17)21(19)24)23-13-11-22(3)12-14-23/h9-10,15-16,19H,4-8,11-14H2,1-3H3/t16-,19+/m1/s1.
What are the key properties of (6S)-6-[(2R)-butan-2-yl]-2-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one?
(6S)-6-[(2R)-butan-2-yl]-2-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one has a molecular weight of 328.50 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(2R)-butan-2-yl]-2-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one is sourced from PubChem (CID 130400440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).