(1S,5R)-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

C22H30N4O3 — CID 154816961

IUPAC(1S,5R)-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESCc1cccc(N2CCN(CC(=O)N3CC[C@@]45OCCCN4C(=O)C[C@@H]35)CC2)c1
InChIInChI=1S/C22H30N4O3/c1-17-4-2-5-18(14-17)24-11-9-23(10-12-24)16-21(28)25-8-6-22-19(25)15-20(27)26(22)7-3-13-29-22/h2,4-5,14,19H,3,6-13,15-16H2,1H3/t19-,22+/m1/s1
InChIKeyAJZJCWDDKDKKGK-KNQAVFIVSA-N
MW398.51 g/mol
LogP1.07
Rot. Bonds3

About (1S,5R)-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

(1S,5R)-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (PubChem CID 154816961) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (1S,5R)-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.

Molecular Properties

Compound Name(1S,5R)-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
PubChem CID154816961
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(1S,5R)-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESCc1cccc(N2CCN(CC(=O)N3CC[C@@]45OCCCN4C(=O)C[C@@H]35)CC2)c1
InChIInChI=1S/C22H30N4O3/c1-17-4-2-5-18(14-17)24-11-9-23(10-12-24)16-21(28)25-8-6-22-19(25)15-20(27)26(22)7-3-13-29-22/h2,4-5,14,19H,3,6-13,15-16H2,1H3/t19-,22+/m1/s1
InChIKeyAJZJCWDDKDKKGK-KNQAVFIVSA-N
XLogP1.07
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1-hydroxycyclopropyl)pyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 138380490
(1S,5R)-4-(4-chloro-3-methylbenzoyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154820626
9-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 163317293
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 57442462
N-cyclohexyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113159467
2-[4-(3-methylphenyl)piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 18124603
1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 133268126
N-cyclopentyl-N-cyclopropyl-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
CID 60504984
N-cyclopropyl-2-[4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30649285
(3aR,7aR)-2-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811843
2-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxolan-3-yl)acetamide
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1-[4-(3-methylphenyl)piperazin-1-yl]-2-(3-methylpiperidin-1-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The IUPAC name of (1S,5R)-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (CID 154816961) is (1S,5R)-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.
What is the SMILES notation for (1S,5R)-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The canonical SMILES for (1S,5R)-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is Cc1cccc(N2CCN(CC(=O)N3CC[C@@]45OCCCN4C(=O)C[C@@H]35)CC2)c1.
What is the InChIKey of (1S,5R)-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The InChIKey is AJZJCWDDKDKKGK-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-17-4-2-5-18(14-17)24-11-9-23(10-12-24)16-21(28)25-8-6-22-19(25)15-20(27)26(22)7-3-13-29-22/h2,4-5,14,19H,3,6-13,15-16H2,1H3/t19-,22+/m1/s1.
What are the key properties of (1S,5R)-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
(1S,5R)-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one has a molecular weight of 398.51 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is sourced from PubChem (CID 154816961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).