(3S,7R)-N-(3-imidazol-1-ylpropyl)-7-methyl-9,11,12-trioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradec-13-ene-13-carboxamide

C19H23N5O5 — CID 53491741

IUPAC(3S,7R)-N-(3-imidazol-1-ylpropyl)-7-methyl-9,11,12-trioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradec-13-ene-13-carboxamide
SMILESC[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCCCn4ccnc4)C(=O)C(=O)C3C(=O)N12
InChIInChI=1S/C19H23N5O5/c1-12-3-8-29-14-10-23-9-13(16(25)17(26)15(23)19(28)24(12)14)18(27)21-4-2-6-22-7-5-20-11-22/h5,7,9,11-12,14-15H,2-4,6,8,10H2,1H3,(H,21,27)/t12-,14+,15?/m1/s1
InChIKeyJFDUPDSEXDUTTJ-JEIKQXNFSA-N
MW401.42 g/mol
LogP-0.93
Rot. Bonds5

About (3S,7R)-N-(3-imidazol-1-ylpropyl)-7-methyl-9,11,12-trioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradec-13-ene-13-carboxamide

(3S,7R)-N-(3-imidazol-1-ylpropyl)-7-methyl-9,11,12-trioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradec-13-ene-13-carboxamide (PubChem CID 53491741) has the molecular formula C19H23N5O5 and a molecular weight of 401.42 g/mol. Its IUPAC name is (3S,7R)-N-(3-imidazol-1-ylpropyl)-7-methyl-9,11,12-trioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradec-13-ene-13-carboxamide.

Molecular Properties

Compound Name(3S,7R)-N-(3-imidazol-1-ylpropyl)-7-methyl-9,11,12-trioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradec-13-ene-13-carboxamide
PubChem CID53491741
Molecular FormulaC19H23N5O5
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name(3S,7R)-N-(3-imidazol-1-ylpropyl)-7-methyl-9,11,12-trioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradec-13-ene-13-carboxamide
SMILESC[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCCCn4ccnc4)C(=O)C(=O)C3C(=O)N12
InChIInChI=1S/C19H23N5O5/c1-12-3-8-29-14-10-23-9-13(16(25)17(26)15(23)19(28)24(12)14)18(27)21-4-2-6-22-7-5-20-11-22/h5,7,9,11-12,14-15H,2-4,6,8,10H2,1H3,(H,21,27)/t12-,14+,15?/m1/s1
InChIKeyJFDUPDSEXDUTTJ-JEIKQXNFSA-N
XLogP-0.93
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(3R,6S)-N-[(3,5-difluoro-2-pyridinyl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
CID 155924254
(4aR,7aS)-N-(3-imidazol-1-ylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
CID 94555636
(3R,6S)-N-(1-benzothiophen-5-ylmethyl)-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
CID 155925155
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-imidazol-1-ylpropyl)benzamide
CID 55341749
N-(4-imidazol-1-ylbutyl)-3-methylpiperidine-1-carboxamide
CID 60547179
N-(3-imidazol-1-ylpropyl)-2-methyl-1,3-oxazole-4-carboxamide
CID 30403008
3-imidazol-1-ylpropylurea
CID 22179621
N-(3-imidazol-1-ylpropyl)-1-methylpiperidine-3-carboxamide
CID 132649483
(3S)-1-cyclopropyl-N-(3-imidazol-1-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 94617423
(6S)-N-(3-imidazol-1-ylpropyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 94185005
5-bromo-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide
CID 51155858
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53314248

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-N-(3-imidazol-1-ylpropyl)-7-methyl-9,11,12-trioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradec-13-ene-13-carboxamide?
The IUPAC name of (3S,7R)-N-(3-imidazol-1-ylpropyl)-7-methyl-9,11,12-trioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradec-13-ene-13-carboxamide (CID 53491741) is (3S,7R)-N-(3-imidazol-1-ylpropyl)-7-methyl-9,11,12-trioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradec-13-ene-13-carboxamide.
What is the SMILES notation for (3S,7R)-N-(3-imidazol-1-ylpropyl)-7-methyl-9,11,12-trioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradec-13-ene-13-carboxamide?
The canonical SMILES for (3S,7R)-N-(3-imidazol-1-ylpropyl)-7-methyl-9,11,12-trioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradec-13-ene-13-carboxamide is C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCCCn4ccnc4)C(=O)C(=O)C3C(=O)N12.
What is the InChIKey of (3S,7R)-N-(3-imidazol-1-ylpropyl)-7-methyl-9,11,12-trioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradec-13-ene-13-carboxamide?
The InChIKey is JFDUPDSEXDUTTJ-JEIKQXNFSA-N. The full InChI is InChI=1S/C19H23N5O5/c1-12-3-8-29-14-10-23-9-13(16(25)17(26)15(23)19(28)24(12)14)18(27)21-4-2-6-22-7-5-20-11-22/h5,7,9,11-12,14-15H,2-4,6,8,10H2,1H3,(H,21,27)/t12-,14+,15?/m1/s1.
What are the key properties of (3S,7R)-N-(3-imidazol-1-ylpropyl)-7-methyl-9,11,12-trioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradec-13-ene-13-carboxamide?
(3S,7R)-N-(3-imidazol-1-ylpropyl)-7-methyl-9,11,12-trioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradec-13-ene-13-carboxamide has a molecular weight of 401.42 g/mol, XLogP of -0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-N-(3-imidazol-1-ylpropyl)-7-methyl-9,11,12-trioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradec-13-ene-13-carboxamide is sourced from PubChem (CID 53491741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).