(1R,5S,6S,7R)-3-[(2-chlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C24H31ClN4O3 — CID 98184647

IUPAC(1R,5S,6S,7R)-3-[(2-chlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCN1CCN(CCCNC(=O)[C@@H]2[C@H]3C=C[C@@]4(CN(Cc5ccccc5Cl)C(=O)[C@@H]24)O3)CC1
InChIInChI=1S/C24H31ClN4O3/c1-27-11-13-28(14-12-27)10-4-9-26-22(30)20-19-7-8-24(32-19)16-29(23(31)21(20)24)15-17-5-2-3-6-18(17)25/h2-3,5-8,19-21H,4,9-16H2,1H3,(H,26,30)/t19-,20-,21-,24+/m1/s1
InChIKeyZLGUABDEODKMKM-CTVDGRRTSA-N
MW458.99 g/mol
LogP1.38
Rot. Bonds7

About (1R,5S,6S,7R)-3-[(2-chlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1R,5S,6S,7R)-3-[(2-chlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 98184647) has the molecular formula C24H31ClN4O3 and a molecular weight of 458.99 g/mol. Its IUPAC name is (1R,5S,6S,7R)-3-[(2-chlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S,6S,7R)-3-[(2-chlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID98184647
Molecular FormulaC24H31ClN4O3
Molecular Weight458.99 g/mol
Exact Mass458.21
IUPAC Name(1R,5S,6S,7R)-3-[(2-chlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCN1CCN(CCCNC(=O)[C@@H]2[C@H]3C=C[C@@]4(CN(Cc5ccccc5Cl)C(=O)[C@@H]24)O3)CC1
InChIInChI=1S/C24H31ClN4O3/c1-27-11-13-28(14-12-27)10-4-9-26-22(30)20-19-7-8-24(32-19)16-29(23(31)21(20)24)15-17-5-2-3-6-18(17)25/h2-3,5-8,19-21H,4,9-16H2,1H3,(H,26,30)/t19-,20-,21-,24+/m1/s1
InChIKeyZLGUABDEODKMKM-CTVDGRRTSA-N
XLogP1.38
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 122176518
3-[(2-chlorophenyl)methyl]-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 4248309
3-[(2-chlorophenyl)methyl]-4-oxo-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 15995452
(1S,5R,6R,7S)-3-[(2-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98184626
(5R,6S)-3-[(2-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 83277967
(5R,6S,7S)-N-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 91654072
3-[(2-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 5192158
(1R,5R,6S,7S)-3-[(2-chlorophenyl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 100632781
(5S,7R)-3-[(2-chlorophenyl)methyl]-N-cyclooctyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 87049821
3-[(2-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 3699994
3-[(2-chlorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 4248229
(1S,5R,6R,7S)-3-[2-(1H-indol-3-yl)ethyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98139683

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,7R)-3-[(2-chlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1R,5S,6S,7R)-3-[(2-chlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 98184647) is (1R,5S,6S,7R)-3-[(2-chlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1R,5S,6S,7R)-3-[(2-chlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1R,5S,6S,7R)-3-[(2-chlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CN1CCN(CCCNC(=O)[C@@H]2[C@H]3C=C[C@@]4(CN(Cc5ccccc5Cl)C(=O)[C@@H]24)O3)CC1.
What is the InChIKey of (1R,5S,6S,7R)-3-[(2-chlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is ZLGUABDEODKMKM-CTVDGRRTSA-N. The full InChI is InChI=1S/C24H31ClN4O3/c1-27-11-13-28(14-12-27)10-4-9-26-22(30)20-19-7-8-24(32-19)16-29(23(31)21(20)24)15-17-5-2-3-6-18(17)25/h2-3,5-8,19-21H,4,9-16H2,1H3,(H,26,30)/t19-,20-,21-,24+/m1/s1.
What are the key properties of (1R,5S,6S,7R)-3-[(2-chlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1R,5S,6S,7R)-3-[(2-chlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 458.99 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,7R)-3-[(2-chlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 98184647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).