tert-butyl 4-[5-[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]-2-pyridinyl]piperazine-1-carboxylate

C41H48ClN5O5 — CID 86723748

IUPACtert-butyl 4-[5-[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1cc(C)c(CN2CCc3c(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)cc(OC(C)C)c(Cl)c3C2=O)c(OCc2ccccc2)n1
InChIInChI=1S/C41H48ClN5O5/c1-26(2)51-34-22-32(30-13-14-35(43-23-30)45-17-19-46(20-18-45)40(49)52-41(5,6)7)31-15-16-47(39(48)36(31)37(34)42)24-33-27(3)21-28(4)44-38(33)50-25-29-11-9-8-10-12-29/h8-14,21-23,26H,15-20,24-25H2,1-7H3
InChIKeyCZFAKVIUMZQPCT-UHFFFAOYSA-N
MW726.32 g/mol
LogP8.04
Rot. Bonds9

About tert-butyl 4-[5-[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 86723748) has the molecular formula C41H48ClN5O5 and a molecular weight of 726.32 g/mol. Its IUPAC name is tert-butyl 4-[5-[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID86723748
Molecular FormulaC41H48ClN5O5
Molecular Weight726.32 g/mol
Exact Mass725.33
IUPAC Nametert-butyl 4-[5-[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1cc(C)c(CN2CCc3c(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)cc(OC(C)C)c(Cl)c3C2=O)c(OCc2ccccc2)n1
InChIInChI=1S/C41H48ClN5O5/c1-26(2)51-34-22-32(30-13-14-35(43-23-30)45-17-19-46(20-18-45)40(49)52-41(5,6)7)31-15-16-47(39(48)36(31)37(34)42)24-33-27(3)21-28(4)44-38(33)50-25-29-11-9-8-10-12-29/h8-14,21-23,26H,15-20,24-25H2,1-7H3
InChIKeyCZFAKVIUMZQPCT-UHFFFAOYSA-N
XLogP8.04
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.32
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[5-[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 86723748) is tert-butyl 4-[5-[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]-2-pyridinyl]piperazine-1-carboxylate is Cc1cc(C)c(CN2CCc3c(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)cc(OC(C)C)c(Cl)c3C2=O)c(OCc2ccccc2)n1.
What is the InChIKey of tert-butyl 4-[5-[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is CZFAKVIUMZQPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48ClN5O5/c1-26(2)51-34-22-32(30-13-14-35(43-23-30)45-17-19-46(20-18-45)40(49)52-41(5,6)7)31-15-16-47(39(48)36(31)37(34)42)24-33-27(3)21-28(4)44-38(33)50-25-29-11-9-8-10-12-29/h8-14,21-23,26H,15-20,24-25H2,1-7H3.
What are the key properties of tert-butyl 4-[5-[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 726.32 g/mol, XLogP of 8.04, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 86723748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).