tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C34H42ClN3O6 — CID 165118345

IUPACtert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1cc(NC(=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)c(Cl)c2)ccc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C34H42ClN3O6/c1-33(2,3)43-31(40)37-16-12-22(13-17-37)26-10-8-24(20-28(26)35)30(39)36-25-9-11-27(29(21-25)42-7)23-14-18-38(19-15-23)32(41)44-34(4,5)6/h8-12,14,20-21H,13,15-19H2,1-7H3,(H,36,39)
InChIKeyGUWPJLMPFCJRDM-UHFFFAOYSA-N
MW624.18 g/mol
LogP7.65
Rot. Bonds5

About tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 165118345) has the molecular formula C34H42ClN3O6 and a molecular weight of 624.18 g/mol. Its IUPAC name is tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID165118345
Molecular FormulaC34H42ClN3O6
Molecular Weight624.18 g/mol
Exact Mass623.28
IUPAC Nametert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1cc(NC(=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)c(Cl)c2)ccc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C34H42ClN3O6/c1-33(2,3)43-31(40)37-16-12-22(13-17-37)26-10-8-24(20-28(26)35)30(39)36-25-9-11-27(29(21-25)42-7)23-14-18-38(19-15-23)32(41)44-34(4,5)6/h8-12,14,20-21H,13,15-19H2,1-7H3,(H,36,39)
InChIKeyGUWPJLMPFCJRDM-UHFFFAOYSA-N
XLogP7.65
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.18
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-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-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 165118345) is tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1cc(NC(=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)c(Cl)c2)ccc1C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GUWPJLMPFCJRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN3O6/c1-33(2,3)43-31(40)37-16-12-22(13-17-37)26-10-8-24(20-28(26)35)30(39)36-25-9-11-27(29(21-25)42-7)23-14-18-38(19-15-23)32(41)44-34(4,5)6/h8-12,14,20-21H,13,15-19H2,1-7H3,(H,36,39).
What are the key properties of tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 624.18 g/mol, XLogP of 7.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]-2-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 165118345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).