N-(3-chloro-4-methylphenyl)-5-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-morpholin-4-ylbenzamide

C27H26ClN3O4 — CID 98143407

IUPACN-(3-chloro-4-methylphenyl)-5-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-morpholin-4-ylbenzamide
SMILESCc1ccc(NC(=O)c2cc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)ccc2N2CCOCC2)cc1Cl
InChIInChI=1S/C27H26ClN3O4/c1-15-2-5-18(13-21(15)28)29-25(32)20-14-19(6-7-22(20)30-8-10-35-11-9-30)31-26(33)23-16-3-4-17(12-16)24(23)27(31)34/h2-7,13-14,16-17,23-24H,8-12H2,1H3,(H,29,32)/t16-,17-,23-,24-/m0/s1
InChIKeyNUMXBSRZIHGPDJ-KTIFSJKTSA-N
MW491.98 g/mol
LogP4.05
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-5-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-morpholin-4-ylbenzamide

N-(3-chloro-4-methylphenyl)-5-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-morpholin-4-ylbenzamide (PubChem CID 98143407) has the molecular formula C27H26ClN3O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-5-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-morpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-5-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-morpholin-4-ylbenzamide
PubChem CID98143407
Molecular FormulaC27H26ClN3O4
Molecular Weight491.98 g/mol
Exact Mass491.16
IUPAC NameN-(3-chloro-4-methylphenyl)-5-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-morpholin-4-ylbenzamide
SMILESCc1ccc(NC(=O)c2cc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)ccc2N2CCOCC2)cc1Cl
InChIInChI=1S/C27H26ClN3O4/c1-15-2-5-18(13-21(15)28)29-25(32)20-14-19(6-7-22(20)30-8-10-35-11-9-30)31-26(33)23-16-3-4-17(12-16)24(23)27(31)34/h2-7,13-14,16-17,23-24H,8-12H2,1H3,(H,29,32)/t16-,17-,23-,24-/m0/s1
InChIKeyNUMXBSRZIHGPDJ-KTIFSJKTSA-N
XLogP4.05
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-5-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-morpholin-4-ylbenzamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-5-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-morpholin-4-ylbenzamide (CID 98143407) is N-(3-chloro-4-methylphenyl)-5-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-morpholin-4-ylbenzamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-5-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-morpholin-4-ylbenzamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-5-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-morpholin-4-ylbenzamide is Cc1ccc(NC(=O)c2cc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)ccc2N2CCOCC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-5-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-morpholin-4-ylbenzamide?
The InChIKey is NUMXBSRZIHGPDJ-KTIFSJKTSA-N. The full InChI is InChI=1S/C27H26ClN3O4/c1-15-2-5-18(13-21(15)28)29-25(32)20-14-19(6-7-22(20)30-8-10-35-11-9-30)31-26(33)23-16-3-4-17(12-16)24(23)27(31)34/h2-7,13-14,16-17,23-24H,8-12H2,1H3,(H,29,32)/t16-,17-,23-,24-/m0/s1.
What are the key properties of N-(3-chloro-4-methylphenyl)-5-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-morpholin-4-ylbenzamide?
N-(3-chloro-4-methylphenyl)-5-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-morpholin-4-ylbenzamide has a molecular weight of 491.98 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-5-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-morpholin-4-ylbenzamide is sourced from PubChem (CID 98143407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).