(2-hydroperoxy-4-spiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-ylphenyl)-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

C34H45N3O5 — CID 139377362

IUPAC(2-hydroperoxy-4-spiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-ylphenyl)-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccc3c(c2)CCC2(CCCCCCCCCC2)N3)cc1OO)N1CCN(C(=O)C2(O)CC2)CC1
InChIInChI=1S/C34H45N3O5/c38-31(36-19-21-37(22-20-36)32(39)34(40)17-18-34)28-11-9-26(24-30(28)42-41)25-10-12-29-27(23-25)13-16-33(35-29)14-7-5-3-1-2-4-6-8-15-33/h9-12,23-24,35,40-41H,1-8,13-22H2
InChIKeyWIOIEQSOCLZZRD-UHFFFAOYSA-N
MW575.75 g/mol
LogP6.03
Rot. Bonds4

About (2-hydroperoxy-4-spiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-ylphenyl)-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

(2-hydroperoxy-4-spiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-ylphenyl)-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (PubChem CID 139377362) has the molecular formula C34H45N3O5 and a molecular weight of 575.75 g/mol. Its IUPAC name is (2-hydroperoxy-4-spiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-ylphenyl)-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-hydroperoxy-4-spiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-ylphenyl)-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
PubChem CID139377362
Molecular FormulaC34H45N3O5
Molecular Weight575.75 g/mol
Exact Mass575.34
IUPAC Name(2-hydroperoxy-4-spiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-ylphenyl)-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccc3c(c2)CCC2(CCCCCCCCCC2)N3)cc1OO)N1CCN(C(=O)C2(O)CC2)CC1
InChIInChI=1S/C34H45N3O5/c38-31(36-19-21-37(22-20-36)32(39)34(40)17-18-34)28-11-9-26(24-30(28)42-41)25-10-12-29-27(23-25)13-16-33(35-29)14-7-5-3-1-2-4-6-8-15-33/h9-12,23-24,35,40-41H,1-8,13-22H2
InChIKeyWIOIEQSOCLZZRD-UHFFFAOYSA-N
XLogP6.03
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroperoxy-4-spiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-ylphenyl)-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of (2-hydroperoxy-4-spiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-ylphenyl)-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (CID 139377362) is (2-hydroperoxy-4-spiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-ylphenyl)-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-hydroperoxy-4-spiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-ylphenyl)-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-hydroperoxy-4-spiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-ylphenyl)-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is O=C(c1ccc(-c2ccc3c(c2)CCC2(CCCCCCCCCC2)N3)cc1OO)N1CCN(C(=O)C2(O)CC2)CC1.
What is the InChIKey of (2-hydroperoxy-4-spiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-ylphenyl)-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is WIOIEQSOCLZZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O5/c38-31(36-19-21-37(22-20-36)32(39)34(40)17-18-34)28-11-9-26(24-30(28)42-41)25-10-12-29-27(23-25)13-16-33(35-29)14-7-5-3-1-2-4-6-8-15-33/h9-12,23-24,35,40-41H,1-8,13-22H2.
What are the key properties of (2-hydroperoxy-4-spiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-ylphenyl)-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
(2-hydroperoxy-4-spiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-ylphenyl)-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 575.75 g/mol, XLogP of 6.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroperoxy-4-spiro[3,4-dihydro-1H-quinoline-2,1'-cycloundecane]-6-ylphenyl)-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 139377362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).