tert-butyl 4-[4-[4-(2-hydroxyethyl)-5-[3-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C38H49N5O7 — CID 170665180

IUPACtert-butyl 4-[4-[4-(2-hydroxyethyl)-5-[3-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1cc(-c2nnc(-c3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)c(OC)c3)n2CCO)ccc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C38H49N5O7/c1-37(2,3)49-35(45)41-17-13-25(14-18-41)29-11-9-27(23-31(29)47-7)33-39-40-34(43(33)21-22-44)28-10-12-30(32(24-28)48-8)26-15-19-42(20-16-26)36(46)50-38(4,5)6/h9-13,15,23-24,44H,14,16-22H2,1-8H3
InChIKeyMOTLCXAVZBPGHE-UHFFFAOYSA-N
MW687.84 g/mol
LogP6.67
Rot. Bonds8

About tert-butyl 4-[4-[4-(2-hydroxyethyl)-5-[3-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[4-(2-hydroxyethyl)-5-[3-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 170665180) has the molecular formula C38H49N5O7 and a molecular weight of 687.84 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(2-hydroxyethyl)-5-[3-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(2-hydroxyethyl)-5-[3-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID170665180
Molecular FormulaC38H49N5O7
Molecular Weight687.84 g/mol
Exact Mass687.36
IUPAC Nametert-butyl 4-[4-[4-(2-hydroxyethyl)-5-[3-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1cc(-c2nnc(-c3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)c(OC)c3)n2CCO)ccc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C38H49N5O7/c1-37(2,3)49-35(45)41-17-13-25(14-18-41)29-11-9-27(23-31(29)47-7)33-39-40-34(43(33)21-22-44)28-10-12-30(32(24-28)48-8)26-15-19-42(20-16-26)36(46)50-38(4,5)6/h9-13,15,23-24,44H,14,16-22H2,1-8H3
InChIKeyMOTLCXAVZBPGHE-UHFFFAOYSA-N
XLogP6.67
TPSA128.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.84
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[4-[4-(2-hydroxyethyl)-5-[3-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(2-hydroxyethyl)-5-[3-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(2-hydroxyethyl)-5-[3-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 170665180) is tert-butyl 4-[4-[4-(2-hydroxyethyl)-5-[3-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(2-hydroxyethyl)-5-[3-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(2-hydroxyethyl)-5-[3-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1cc(-c2nnc(-c3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)c(OC)c3)n2CCO)ccc1C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-[4-(2-hydroxyethyl)-5-[3-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MOTLCXAVZBPGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N5O7/c1-37(2,3)49-35(45)41-17-13-25(14-18-41)29-11-9-27(23-31(29)47-7)33-39-40-34(43(33)21-22-44)28-10-12-30(32(24-28)48-8)26-15-19-42(20-16-26)36(46)50-38(4,5)6/h9-13,15,23-24,44H,14,16-22H2,1-8H3.
What are the key properties of tert-butyl 4-[4-[4-(2-hydroxyethyl)-5-[3-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-[4-(2-hydroxyethyl)-5-[3-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 687.84 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(2-hydroxyethyl)-5-[3-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 170665180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).