N-[(5S)-1,12-dioxo-3-phenyl-2-oxa-4-azatrispiro[4.0.56.2.514.05]nonadec-3-en-13-ylidene]benzamide

C30H30N2O4 — CID 12508023

IUPACN-[(5S)-1,12-dioxo-3-phenyl-2-oxa-4-azatrispiro[4.0.56.2.514.05]nonadec-3-en-13-ylidene]benzamide
SMILESO=C(/N=C1\C(=O)C2(CCCCC2)[C@@]2(N=C(c3ccccc3)OC2=O)C12CCCCC2)c1ccccc1
InChIInChI=1S/C30H30N2O4/c33-24-23(31-25(34)21-13-5-1-6-14-21)28(17-9-3-10-18-28)30(29(24)19-11-4-12-20-29)27(35)36-26(32-30)22-15-7-2-8-16-22/h1-2,5-8,13-16H,3-4,9-12,17-20H2/b31-23+/t30-/m0/s1
InChIKeyAHZUHPIPRNAPTQ-JYHMHBGYSA-N
MW482.58 g/mol
LogP5.49
Rot. Bonds2

About N-[(5S)-1,12-dioxo-3-phenyl-2-oxa-4-azatrispiro[4.0.56.2.514.05]nonadec-3-en-13-ylidene]benzamide

N-[(5S)-1,12-dioxo-3-phenyl-2-oxa-4-azatrispiro[4.0.56.2.514.05]nonadec-3-en-13-ylidene]benzamide (PubChem CID 12508023) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is N-[(5S)-1,12-dioxo-3-phenyl-2-oxa-4-azatrispiro[4.0.56.2.514.05]nonadec-3-en-13-ylidene]benzamide.

Molecular Properties

Compound NameN-[(5S)-1,12-dioxo-3-phenyl-2-oxa-4-azatrispiro[4.0.56.2.514.05]nonadec-3-en-13-ylidene]benzamide
PubChem CID12508023
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC NameN-[(5S)-1,12-dioxo-3-phenyl-2-oxa-4-azatrispiro[4.0.56.2.514.05]nonadec-3-en-13-ylidene]benzamide
SMILESO=C(/N=C1\C(=O)C2(CCCCC2)[C@@]2(N=C(c3ccccc3)OC2=O)C12CCCCC2)c1ccccc1
InChIInChI=1S/C30H30N2O4/c33-24-23(31-25(34)21-13-5-1-6-14-21)28(17-9-3-10-18-28)30(29(24)19-11-4-12-20-29)27(35)36-26(32-30)22-15-7-2-8-16-22/h1-2,5-8,13-16H,3-4,9-12,17-20H2/b31-23+/t30-/m0/s1
InChIKeyAHZUHPIPRNAPTQ-JYHMHBGYSA-N
XLogP5.49
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-3-oxa-1-azaspiro[5.6]dodec-1-en-4-one
CID 570147
1-(pyridine-3-carbonylamino)cyclohexane-1-carboxylic acid;2-pyridin-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
CID 159209187
(1-benzoylcyclooctyl)-phenylmethanone
CID 175521310
(1'R,2'R,3'aR,4R)-1'-benzoyl-2,2'-diphenylspiro[1,3-oxazole-4,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-5-one
CID 51450421
(4S)-4-methyl-2-phenyl-4-[(Z)-3-phenylbut-2-enyl]-1,3-oxazol-5-one
CID 100997269
3-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)benzoic acid
CID 12887256
O-[(4S)-4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl] ethanethioate
CID 45123250
4-chloro-2-phenyl-4-propanoyl-1,3-oxazol-5-one
CID 13223327
(4S)-4-[(1S)-cyclohex-2-en-1-yl]-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 11086329
(5S)-2-phenyl-9-propan-2-yl-3-oxa-1-azaspiro[4.4]nona-1,8-dien-4-one
CID 11594055
phenyl-(1-sulfanylcyclohexyl)methanone
CID 151401911
4-(2-fluoroprop-2-enyl)-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 101412232

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-1,12-dioxo-3-phenyl-2-oxa-4-azatrispiro[4.0.56.2.514.05]nonadec-3-en-13-ylidene]benzamide?
The IUPAC name of N-[(5S)-1,12-dioxo-3-phenyl-2-oxa-4-azatrispiro[4.0.56.2.514.05]nonadec-3-en-13-ylidene]benzamide (CID 12508023) is N-[(5S)-1,12-dioxo-3-phenyl-2-oxa-4-azatrispiro[4.0.56.2.514.05]nonadec-3-en-13-ylidene]benzamide.
What is the SMILES notation for N-[(5S)-1,12-dioxo-3-phenyl-2-oxa-4-azatrispiro[4.0.56.2.514.05]nonadec-3-en-13-ylidene]benzamide?
The canonical SMILES for N-[(5S)-1,12-dioxo-3-phenyl-2-oxa-4-azatrispiro[4.0.56.2.514.05]nonadec-3-en-13-ylidene]benzamide is O=C(/N=C1\C(=O)C2(CCCCC2)[C@@]2(N=C(c3ccccc3)OC2=O)C12CCCCC2)c1ccccc1.
What is the InChIKey of N-[(5S)-1,12-dioxo-3-phenyl-2-oxa-4-azatrispiro[4.0.56.2.514.05]nonadec-3-en-13-ylidene]benzamide?
The InChIKey is AHZUHPIPRNAPTQ-JYHMHBGYSA-N. The full InChI is InChI=1S/C30H30N2O4/c33-24-23(31-25(34)21-13-5-1-6-14-21)28(17-9-3-10-18-28)30(29(24)19-11-4-12-20-29)27(35)36-26(32-30)22-15-7-2-8-16-22/h1-2,5-8,13-16H,3-4,9-12,17-20H2/b31-23+/t30-/m0/s1.
What are the key properties of N-[(5S)-1,12-dioxo-3-phenyl-2-oxa-4-azatrispiro[4.0.56.2.514.05]nonadec-3-en-13-ylidene]benzamide?
N-[(5S)-1,12-dioxo-3-phenyl-2-oxa-4-azatrispiro[4.0.56.2.514.05]nonadec-3-en-13-ylidene]benzamide has a molecular weight of 482.58 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-1,12-dioxo-3-phenyl-2-oxa-4-azatrispiro[4.0.56.2.514.05]nonadec-3-en-13-ylidene]benzamide is sourced from PubChem (CID 12508023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).