methyl 1-[4-[4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C30H28N4O4 — CID 118060035

IUPACmethyl 1-[4-[4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-n4nnc(C)c4NC(=O)O[C@@H]4CCc5ccccc54)cc3)cc2)CC1
InChIInChI=1S/C30H28N4O4/c1-19-27(31-29(36)38-26-16-11-22-5-3-4-6-25(22)26)34(33-32-19)24-14-9-21(10-15-24)20-7-12-23(13-8-20)30(17-18-30)28(35)37-2/h3-10,12-15,26H,11,16-18H2,1-2H3,(H,31,36)/t26-/m1/s1
InChIKeyKTWCOARTUQVNCR-AREMUKBSSA-N
MW508.58 g/mol
LogP5.68
Rot. Bonds6

About methyl 1-[4-[4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 118060035) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is methyl 1-[4-[4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID118060035
Molecular FormulaC30H28N4O4
Molecular Weight508.58 g/mol
Exact Mass508.21
IUPAC Namemethyl 1-[4-[4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-n4nnc(C)c4NC(=O)O[C@@H]4CCc5ccccc54)cc3)cc2)CC1
InChIInChI=1S/C30H28N4O4/c1-19-27(31-29(36)38-26-16-11-22-5-3-4-6-25(22)26)34(33-32-19)24-14-9-21(10-15-24)20-7-12-23(13-8-20)30(17-18-30)28(35)37-2/h3-10,12-15,26H,11,16-18H2,1-2H3,(H,31,36)/t26-/m1/s1
InChIKeyKTWCOARTUQVNCR-AREMUKBSSA-N
XLogP5.68
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[4-[4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[4-[4-methyl-5-(propan-2-yloxycarbonylamino)triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 72709716
methyl 1-[4-[4-[4-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 118060202
[5-methyl-3-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]triazol-4-yl]carbamic acid
CID 118060148
1-[4-[4-[5-[[(1R)-1-[3-(fluoromethyl)phenyl]ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 118070565
[(2R)-3-methylbutan-2-yl] N-[5-methyl-3-(4-phenylphenyl)triazol-4-yl]carbamate
CID 141383701
2,3-dihydro-1H-inden-1-yl N-(4-methoxyphenyl)carbamate
CID 102129679
methyl 1-[4-[4-[1-cyclopropyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 78057947
CID 89411850
CID 89411850
methyl 2-methyl-2-[4-[4-[4-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]propanoate
CID 118060392
methyl 1-[4-[4-[3-methyl-4-[(1-phenylcyclopropyl)oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71266086
methyl 1-[4-[4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 70819505
1-[4-[4-[5-(1-phenylethoxycarbonylamino)tetrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71265955

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 118060035) is methyl 1-[4-[4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3ccc(-n4nnc(C)c4NC(=O)O[C@@H]4CCc5ccccc54)cc3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is KTWCOARTUQVNCR-AREMUKBSSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-19-27(31-29(36)38-26-16-11-22-5-3-4-6-25(22)26)34(33-32-19)24-14-9-21(10-15-24)20-7-12-23(13-8-20)30(17-18-30)28(35)37-2/h3-10,12-15,26H,11,16-18H2,1-2H3,(H,31,36)/t26-/m1/s1.
What are the key properties of methyl 1-[4-[4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 508.58 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]oxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118060035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).