N-[1-[(1S,3R,7R,8R,10R)-5,5-dimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]-2-oxopyrimidin-4-yl]benzamide

C28H29N3O7 — CID 58940360

IUPACN-[1-[(1S,3R,7R,8R,10R)-5,5-dimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCC1(C)O[C@H]2[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)O[C@@H]3COC(c4ccccc4)O[C@H]3C[C@H]2O1
InChIInChI=1S/C28H29N3O7/c1-28(2)37-20-15-19-21(16-34-26(36-19)18-11-7-4-8-12-18)35-25(23(20)38-28)31-14-13-22(30-27(31)33)29-24(32)17-9-5-3-6-10-17/h3-14,19-21,23,25-26H,15-16H2,1-2H3,(H,29,30,32,33)/t19-,20+,21+,23+,25+,26?/m0/s1
InChIKeyJBWLNRMCNHFGQP-AXKSEZRDSA-N
MW519.55 g/mol
LogP3.42
Rot. Bonds4

About N-[1-[(1S,3R,7R,8R,10R)-5,5-dimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(1S,3R,7R,8R,10R)-5,5-dimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 58940360) has the molecular formula C28H29N3O7 and a molecular weight of 519.55 g/mol. Its IUPAC name is N-[1-[(1S,3R,7R,8R,10R)-5,5-dimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(1S,3R,7R,8R,10R)-5,5-dimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID58940360
Molecular FormulaC28H29N3O7
Molecular Weight519.55 g/mol
Exact Mass519.20
IUPAC NameN-[1-[(1S,3R,7R,8R,10R)-5,5-dimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCC1(C)O[C@H]2[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)O[C@@H]3COC(c4ccccc4)O[C@H]3C[C@H]2O1
InChIInChI=1S/C28H29N3O7/c1-28(2)37-20-15-19-21(16-34-26(36-19)18-11-7-4-8-12-18)35-25(23(20)38-28)31-14-13-22(30-27(31)33)29-24(32)17-9-5-3-6-10-17/h3-14,19-21,23,25-26H,15-16H2,1-2H3,(H,29,30,32,33)/t19-,20+,21+,23+,25+,26?/m0/s1
InChIKeyJBWLNRMCNHFGQP-AXKSEZRDSA-N
XLogP3.42
TPSA110.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[1-[(1S,3R,7R,8R,10R)-5,5-dimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]-2-oxopyrimidin-4-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,6S,7S,7aR)-6-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 52916449
[(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 97487692
N-[1-[(2S,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10853795
N-[1-[(1S,2S,4S,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101017194
[(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate
CID 52916570
[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 167279399
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
N-[1-[(4aR,6R,7aS)-7-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-2-oxopyrimidin-4-yl]benzamide
CID 71029908
N-[1-[(2R,5R)-4-hydroxy-5-(2-oxopropyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 57135950
N-[1-[(2R,3S,4S,5R)-4-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 154047073
N-[1-[(1S,6R,8R,10S,15R,17R)-17-(4-benzamido-2-oxopyrimidin-1-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-oxopyrimidin-4-yl]benzamide
CID 146031033
[(6aR,8R,9S,9aR)-8-(4-benzamido-2-oxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] benzoate
CID 58364675

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S,3R,7R,8R,10R)-5,5-dimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(1S,3R,7R,8R,10R)-5,5-dimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]-2-oxopyrimidin-4-yl]benzamide (CID 58940360) is N-[1-[(1S,3R,7R,8R,10R)-5,5-dimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(1S,3R,7R,8R,10R)-5,5-dimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(1S,3R,7R,8R,10R)-5,5-dimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]-2-oxopyrimidin-4-yl]benzamide is CC1(C)O[C@H]2[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)O[C@@H]3COC(c4ccccc4)O[C@H]3C[C@H]2O1.
What is the InChIKey of N-[1-[(1S,3R,7R,8R,10R)-5,5-dimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is JBWLNRMCNHFGQP-AXKSEZRDSA-N. The full InChI is InChI=1S/C28H29N3O7/c1-28(2)37-20-15-19-21(16-34-26(36-19)18-11-7-4-8-12-18)35-25(23(20)38-28)31-14-13-22(30-27(31)33)29-24(32)17-9-5-3-6-10-17/h3-14,19-21,23,25-26H,15-16H2,1-2H3,(H,29,30,32,33)/t19-,20+,21+,23+,25+,26?/m0/s1.
What are the key properties of N-[1-[(1S,3R,7R,8R,10R)-5,5-dimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(1S,3R,7R,8R,10R)-5,5-dimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 519.55 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1S,3R,7R,8R,10R)-5,5-dimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 58940360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).