tert-butyl (1R)-1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C41H53Cl2N5O4 — CID 58786343

IUPACtert-butyl (1R)-1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCN(CC)CC(c1ccccc1Cl)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C[C@@H]2c3ccccc3CCN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C41H53Cl2N5O4/c1-6-45(7-2)28-37(33-14-10-11-15-34(33)43)46-22-24-47(25-23-46)39(50)35(26-29-16-18-31(42)19-17-29)44-38(49)27-36-32-13-9-8-12-30(32)20-21-48(36)40(51)52-41(3,4)5/h8-19,35-37H,6-7,20-28H2,1-5H3,(H,44,49)/t35-,36-,37?/m1/s1
InChIKeyRLBLXXSCTNATHI-LDLINSGLSA-N
MW750.81 g/mol
LogP7.17
Rot. Bonds12

About tert-butyl (1R)-1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1R)-1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 58786343) has the molecular formula C41H53Cl2N5O4 and a molecular weight of 750.81 g/mol. Its IUPAC name is tert-butyl (1R)-1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID58786343
Molecular FormulaC41H53Cl2N5O4
Molecular Weight750.81 g/mol
Exact Mass749.35
IUPAC Nametert-butyl (1R)-1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCN(CC)CC(c1ccccc1Cl)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C[C@@H]2c3ccccc3CCN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C41H53Cl2N5O4/c1-6-45(7-2)28-37(33-14-10-11-15-34(33)43)46-22-24-47(25-23-46)39(50)35(26-29-16-18-31(42)19-17-29)44-38(49)27-36-32-13-9-8-12-30(32)20-21-48(36)40(51)52-41(3,4)5/h8-19,35-37H,6-7,20-28H2,1-5H3,(H,44,49)/t35-,36-,37?/m1/s1
InChIKeyRLBLXXSCTNATHI-LDLINSGLSA-N
XLogP7.17
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.81
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R)-1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1R)-1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 58786343) is tert-butyl (1R)-1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1R)-1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1R)-1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCN(CC)CC(c1ccccc1Cl)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C[C@@H]2c3ccccc3CCN2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (1R)-1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is RLBLXXSCTNATHI-LDLINSGLSA-N. The full InChI is InChI=1S/C41H53Cl2N5O4/c1-6-45(7-2)28-37(33-14-10-11-15-34(33)43)46-22-24-47(25-23-46)39(50)35(26-29-16-18-31(42)19-17-29)44-38(49)27-36-32-13-9-8-12-30(32)20-21-48(36)40(51)52-41(3,4)5/h8-19,35-37H,6-7,20-28H2,1-5H3,(H,44,49)/t35-,36-,37?/m1/s1.
What are the key properties of tert-butyl (1R)-1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1R)-1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 750.81 g/mol, XLogP of 7.17, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 58786343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).