[(2S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

C28H25NO7 — CID 126480114

IUPAC[(2S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCOc1ccc2c(c1)O[C@@H](c1ccc3c(c1)OCO3)C(OC(=O)N[C@H]1CCCc3ccccc31)C2=O
InChIInChI=1S/C28H25NO7/c1-32-18-10-11-20-23(14-18)35-26(17-9-12-22-24(13-17)34-15-33-22)27(25(20)30)36-28(31)29-21-8-4-6-16-5-2-3-7-19(16)21/h2-3,5,7,9-14,21,26-27H,4,6,8,15H2,1H3,(H,29,31)/t21-,26-,27?/m0/s1
InChIKeyWIMQHTSMUXUUAQ-HNJDVHBFSA-N
MW487.51 g/mol
LogP4.91
Rot. Bonds4

About [(2S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

[(2S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (PubChem CID 126480114) has the molecular formula C28H25NO7 and a molecular weight of 487.51 g/mol. Its IUPAC name is [(2S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.

Molecular Properties

Compound Name[(2S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
PubChem CID126480114
Molecular FormulaC28H25NO7
Molecular Weight487.51 g/mol
Exact Mass487.16
IUPAC Name[(2S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCOc1ccc2c(c1)O[C@@H](c1ccc3c(c1)OCO3)C(OC(=O)N[C@H]1CCCc3ccccc31)C2=O
InChIInChI=1S/C28H25NO7/c1-32-18-10-11-20-23(14-18)35-26(17-9-12-22-24(13-17)34-15-33-22)27(25(20)30)36-28(31)29-21-8-4-6-16-5-2-3-7-19(16)21/h2-3,5,7,9-14,21,26-27H,4,6,8,15H2,1H3,(H,29,31)/t21-,26-,27?/m0/s1
InChIKeyWIMQHTSMUXUUAQ-HNJDVHBFSA-N
XLogP4.91
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3R)-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14539349
1-(1,3-benzodioxol-5-yl)-3-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 100728417
3,5-dimethoxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 837268
1-(1,3-benzodioxol-5-yl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 27516454
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
CID 2449357
(2R,3S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-3,4-dihydro-2H-chromen-3-ol
CID 163024349
[(2R,3R)-7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14079030
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate
CID 7727228
N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 2853101
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 30390580
(2S)-2-(3-methoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 125044127
2-(2-chlorophenyl)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 100633564

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The IUPAC name of [(2S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (CID 126480114) is [(2S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.
What is the SMILES notation for [(2S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The canonical SMILES for [(2S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is COc1ccc2c(c1)O[C@@H](c1ccc3c(c1)OCO3)C(OC(=O)N[C@H]1CCCc3ccccc31)C2=O.
What is the InChIKey of [(2S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The InChIKey is WIMQHTSMUXUUAQ-HNJDVHBFSA-N. The full InChI is InChI=1S/C28H25NO7/c1-32-18-10-11-20-23(14-18)35-26(17-9-12-22-24(13-17)34-15-33-22)27(25(20)30)36-28(31)29-21-8-4-6-16-5-2-3-7-19(16)21/h2-3,5,7,9-14,21,26-27H,4,6,8,15H2,1H3,(H,29,31)/t21-,26-,27?/m0/s1.
What are the key properties of [(2S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
[(2S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate has a molecular weight of 487.51 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 126480114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).