[4-methoxy-2-[[(1S)-1-[1-methyl-5-(3-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate

C26H33N5O5 — CID 162759322

IUPAC[4-methoxy-2-[[(1S)-1-[1-methyl-5-(3-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate
SMILESCOc1ccnc(C(=O)N[C@@H](C)c2nc(-c3cccc(C(C)C)c3)n(C)n2)c1OC(=O)OCC(C)C
InChIInChI=1S/C26H33N5O5/c1-15(2)14-35-26(33)36-22-20(34-7)11-12-27-21(22)25(32)28-17(5)23-29-24(31(6)30-23)19-10-8-9-18(13-19)16(3)4/h8-13,15-17H,14H2,1-7H3,(H,28,32)/t17-/m0/s1
InChIKeyHSSUJHVTUKVRLY-KRWDZBQOSA-N
MW495.58 g/mol
LogP4.67
Rot. Bonds9

About [4-methoxy-2-[[(1S)-1-[1-methyl-5-(3-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate

[4-methoxy-2-[[(1S)-1-[1-methyl-5-(3-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate (PubChem CID 162759322) has the molecular formula C26H33N5O5 and a molecular weight of 495.58 g/mol. Its IUPAC name is [4-methoxy-2-[[(1S)-1-[1-methyl-5-(3-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate.

Molecular Properties

Compound Name[4-methoxy-2-[[(1S)-1-[1-methyl-5-(3-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate
PubChem CID162759322
Molecular FormulaC26H33N5O5
Molecular Weight495.58 g/mol
Exact Mass495.25
IUPAC Name[4-methoxy-2-[[(1S)-1-[1-methyl-5-(3-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate
SMILESCOc1ccnc(C(=O)N[C@@H](C)c2nc(-c3cccc(C(C)C)c3)n(C)n2)c1OC(=O)OCC(C)C
InChIInChI=1S/C26H33N5O5/c1-15(2)14-35-26(33)36-22-20(34-7)11-12-27-21(22)25(32)28-17(5)23-29-24(31(6)30-23)19-10-8-9-18(13-19)16(3)4/h8-13,15-17H,14H2,1-7H3,(H,28,32)/t17-/m0/s1
InChIKeyHSSUJHVTUKVRLY-KRWDZBQOSA-N
XLogP4.67
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-methoxy-2-[[(1S)-1-[1-methyl-5-(3-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate with MolForge

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Related Compounds

[2-[[(1S)-1-[5-(3,5-dimethylphenyl)-1-methyl-1,2,4-triazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162759237
[4-methoxy-2-[[(1S)-1-[1-methyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] propanoate
CID 162759083
[4-methoxy-2-[[(1S)-1-[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate
CID 172709477
[4-methoxy-2-[[(1S)-1-[5-(3-phenylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate
CID 162759294
[2-[[(2S)-1-[1,1-bis(3-propan-2-ylphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate
CID 162758758
[2-[[(1S)-1-(5-benzhydryl-1-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 162759236
[2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate
CID 162759307
ethyl [4-methoxy-2-[[(1S)-1-[5-(3-phenylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] carbonate
CID 162759187
[2-[[(1S)-1-[5-[bis(4-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162758981
[2-[[(1S)-1-(5-benzhydryl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162759122
[2-[[(1S)-1-(5-benzhydryl-2-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 162759304
[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162759344

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[(1S)-1-[1-methyl-5-(3-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate?
The IUPAC name of [4-methoxy-2-[[(1S)-1-[1-methyl-5-(3-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate (CID 162759322) is [4-methoxy-2-[[(1S)-1-[1-methyl-5-(3-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate.
What is the SMILES notation for [4-methoxy-2-[[(1S)-1-[1-methyl-5-(3-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate?
The canonical SMILES for [4-methoxy-2-[[(1S)-1-[1-methyl-5-(3-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate is COc1ccnc(C(=O)N[C@@H](C)c2nc(-c3cccc(C(C)C)c3)n(C)n2)c1OC(=O)OCC(C)C.
What is the InChIKey of [4-methoxy-2-[[(1S)-1-[1-methyl-5-(3-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate?
The InChIKey is HSSUJHVTUKVRLY-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H33N5O5/c1-15(2)14-35-26(33)36-22-20(34-7)11-12-27-21(22)25(32)28-17(5)23-29-24(31(6)30-23)19-10-8-9-18(13-19)16(3)4/h8-13,15-17H,14H2,1-7H3,(H,28,32)/t17-/m0/s1.
What are the key properties of [4-methoxy-2-[[(1S)-1-[1-methyl-5-(3-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate?
[4-methoxy-2-[[(1S)-1-[1-methyl-5-(3-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate has a molecular weight of 495.58 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[[(1S)-1-[1-methyl-5-(3-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate is sourced from PubChem (CID 162759322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).