methyl 3-[(2R,4R)-7-methoxy-4-[[(1S)-5-(methoxymethyl)-2,3-dihydro-1H-indene-1-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoate

C30H31NO6 — CID 135368723

IUPACmethyl 3-[(2R,4R)-7-methoxy-4-[[(1S)-5-(methoxymethyl)-2,3-dihydro-1H-indene-1-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoate
SMILESCOCc1ccc2c(c1)CC[C@@H]2C(=O)N[C@@H]1C[C@H](c2cccc(C(=O)OC)c2)Oc2cc(OC)ccc21
InChIInChI=1S/C30H31NO6/c1-34-17-18-7-10-23-19(13-18)8-11-24(23)29(32)31-26-16-27(20-5-4-6-21(14-20)30(33)36-3)37-28-15-22(35-2)9-12-25(26)28/h4-7,9-10,12-15,24,26-27H,8,11,16-17H2,1-3H3,(H,31,32)/t24-,26+,27+/m0/s1
InChIKeyNRMIIBPIUUEQIF-WYMJOSIYSA-N
MW501.58 g/mol
LogP5.04
Rot. Bonds7

About methyl 3-[(2R,4R)-7-methoxy-4-[[(1S)-5-(methoxymethyl)-2,3-dihydro-1H-indene-1-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoate

methyl 3-[(2R,4R)-7-methoxy-4-[[(1S)-5-(methoxymethyl)-2,3-dihydro-1H-indene-1-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoate (PubChem CID 135368723) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is methyl 3-[(2R,4R)-7-methoxy-4-[[(1S)-5-(methoxymethyl)-2,3-dihydro-1H-indene-1-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2R,4R)-7-methoxy-4-[[(1S)-5-(methoxymethyl)-2,3-dihydro-1H-indene-1-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoate
PubChem CID135368723
Molecular FormulaC30H31NO6
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Namemethyl 3-[(2R,4R)-7-methoxy-4-[[(1S)-5-(methoxymethyl)-2,3-dihydro-1H-indene-1-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoate
SMILESCOCc1ccc2c(c1)CC[C@@H]2C(=O)N[C@@H]1C[C@H](c2cccc(C(=O)OC)c2)Oc2cc(OC)ccc21
InChIInChI=1S/C30H31NO6/c1-34-17-18-7-10-23-19(13-18)8-11-24(23)29(32)31-26-16-27(20-5-4-6-21(14-20)30(33)36-3)37-28-15-22(35-2)9-12-25(26)28/h4-7,9-10,12-15,24,26-27H,8,11,16-17H2,1-3H3,(H,31,32)/t24-,26+,27+/m0/s1
InChIKeyNRMIIBPIUUEQIF-WYMJOSIYSA-N
XLogP5.04
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(2R,4R)-7-methoxy-4-[[(1S)-5-(methoxymethyl)-2,3-dihydro-1H-indene-1-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoate with MolForge

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Related Compounds

methyl 3-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 121345222
methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 121345195
methyl 3-[(2R,4R)-4-amino-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 121301449
methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 140766861
methyl 4-[(2R,4R)-7-methoxy-4-[[(6R)-6-methyl-7,8-dihydrocyclopenta[g][1,3]benzodioxole-6-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 140767035
methyl 3-[(2R,4R,6S)-4-acetamido-6-(3-methoxyphenyl)oxan-2-yl]benzoate
CID 121302337
methyl 3-(2,3-dihydro-1H-indene-1-carbonylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 77170120
3-(1,3-benzodioxol-5-yl)-2,2-difluoro-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide
CID 121345162
methyl 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-7-(2-fluoroethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 141498265
7-methoxy-2-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714356
methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 140767144
[3-[(2R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate
CID 821291

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,4R)-7-methoxy-4-[[(1S)-5-(methoxymethyl)-2,3-dihydro-1H-indene-1-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoate?
The IUPAC name of methyl 3-[(2R,4R)-7-methoxy-4-[[(1S)-5-(methoxymethyl)-2,3-dihydro-1H-indene-1-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoate (CID 135368723) is methyl 3-[(2R,4R)-7-methoxy-4-[[(1S)-5-(methoxymethyl)-2,3-dihydro-1H-indene-1-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoate.
What is the SMILES notation for methyl 3-[(2R,4R)-7-methoxy-4-[[(1S)-5-(methoxymethyl)-2,3-dihydro-1H-indene-1-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoate?
The canonical SMILES for methyl 3-[(2R,4R)-7-methoxy-4-[[(1S)-5-(methoxymethyl)-2,3-dihydro-1H-indene-1-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoate is COCc1ccc2c(c1)CC[C@@H]2C(=O)N[C@@H]1C[C@H](c2cccc(C(=O)OC)c2)Oc2cc(OC)ccc21.
What is the InChIKey of methyl 3-[(2R,4R)-7-methoxy-4-[[(1S)-5-(methoxymethyl)-2,3-dihydro-1H-indene-1-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoate?
The InChIKey is NRMIIBPIUUEQIF-WYMJOSIYSA-N. The full InChI is InChI=1S/C30H31NO6/c1-34-17-18-7-10-23-19(13-18)8-11-24(23)29(32)31-26-16-27(20-5-4-6-21(14-20)30(33)36-3)37-28-15-22(35-2)9-12-25(26)28/h4-7,9-10,12-15,24,26-27H,8,11,16-17H2,1-3H3,(H,31,32)/t24-,26+,27+/m0/s1.
What are the key properties of methyl 3-[(2R,4R)-7-methoxy-4-[[(1S)-5-(methoxymethyl)-2,3-dihydro-1H-indene-1-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoate?
methyl 3-[(2R,4R)-7-methoxy-4-[[(1S)-5-(methoxymethyl)-2,3-dihydro-1H-indene-1-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoate has a molecular weight of 501.58 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,4R)-7-methoxy-4-[[(1S)-5-(methoxymethyl)-2,3-dihydro-1H-indene-1-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoate is sourced from PubChem (CID 135368723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).