N-[6-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]naphthalen-2-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide

C34H33NO9 — CID 25139679

IUPACN-[6-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]naphthalen-2-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3ccc4cc(O[C@@H]5OC(C)(C)[C@H](OC)[C@H]6OC(=O)O[C@@H]56)ccc4c3)ccc2OC)c1
InChIInChI=1S/C34H33NO9/c1-34(2)30(40-5)28-29(43-33(37)42-28)32(44-34)41-25-13-10-19-15-23(12-9-20(19)16-25)35-31(36)22-11-14-27(39-4)26(18-22)21-7-6-8-24(17-21)38-3/h6-18,28-30,32H,1-5H3,(H,35,36)/t28-,29+,30+,32+/m0/s1
InChIKeyWPIVMRJODJMRJH-WQVJPNSGSA-N
MW599.64 g/mol
LogP6.21
Rot. Bonds8

About N-[6-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]naphthalen-2-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide

N-[6-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]naphthalen-2-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (PubChem CID 25139679) has the molecular formula C34H33NO9 and a molecular weight of 599.64 g/mol. Its IUPAC name is N-[6-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]naphthalen-2-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[6-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]naphthalen-2-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
PubChem CID25139679
Molecular FormulaC34H33NO9
Molecular Weight599.64 g/mol
Exact Mass599.22
IUPAC NameN-[6-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]naphthalen-2-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3ccc4cc(O[C@@H]5OC(C)(C)[C@H](OC)[C@H]6OC(=O)O[C@@H]56)ccc4c3)ccc2OC)c1
InChIInChI=1S/C34H33NO9/c1-34(2)30(40-5)28-29(43-33(37)42-28)32(44-34)41-25-13-10-19-15-23(12-9-20(19)16-25)35-31(36)22-11-14-27(39-4)26(18-22)21-7-6-8-24(17-21)38-3/h6-18,28-30,32H,1-5H3,(H,35,36)/t28-,29+,30+,32+/m0/s1
InChIKeyWPIVMRJODJMRJH-WQVJPNSGSA-N
XLogP6.21
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.64
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[6-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]naphthalen-2-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide with MolForge

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Launch Full Analysis

Related Compounds

4-methoxy-3-(3-methoxyphenyl)-N-[3-methyl-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide
CID 118063092
4-methoxy-N-[4-[3-(methoxymethoxy)-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-3-(3-methoxyphenyl)benzamide
CID 134133479
4-methoxy-3-(3-methoxyphenyl)-N-[4-[2-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide
CID 118063599
N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-1,3-benzodioxole-5-carboxamide
CID 71520364
4-methoxy-N-[4-[2-(methoxymethoxy)-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-3-(3-methoxyphenyl)benzamide
CID 134147550
14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one
CID 46232738
14-hydroxy-15-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
CID 162976144
N-[3',6'-Bis(beta-D-galactopyranosyloxy)-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-5-yl]dodecanamide
CID 18651648
Pfb-fdg
CID 18661146
PFB-FDGlu
CID 18661147
N-[2',7'-difluoro-3-oxo-3',6'-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[2-benzofuran-1,9'-xanthene]-5-yl]dodecanamide
CID 20638714
[4-[[5-(4-Butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]carbamoyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 58283015

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]naphthalen-2-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The IUPAC name of N-[6-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]naphthalen-2-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (CID 25139679) is N-[6-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]naphthalen-2-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.
What is the SMILES notation for N-[6-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]naphthalen-2-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The canonical SMILES for N-[6-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]naphthalen-2-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is COc1cccc(-c2cc(C(=O)Nc3ccc4cc(O[C@@H]5OC(C)(C)[C@H](OC)[C@H]6OC(=O)O[C@@H]56)ccc4c3)ccc2OC)c1.
What is the InChIKey of N-[6-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]naphthalen-2-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The InChIKey is WPIVMRJODJMRJH-WQVJPNSGSA-N. The full InChI is InChI=1S/C34H33NO9/c1-34(2)30(40-5)28-29(43-33(37)42-28)32(44-34)41-25-13-10-19-15-23(12-9-20(19)16-25)35-31(36)22-11-14-27(39-4)26(18-22)21-7-6-8-24(17-21)38-3/h6-18,28-30,32H,1-5H3,(H,35,36)/t28-,29+,30+,32+/m0/s1.
What are the key properties of N-[6-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]naphthalen-2-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
N-[6-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]naphthalen-2-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide has a molecular weight of 599.64 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]naphthalen-2-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 25139679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).