tert-butyl (3R)-3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C33H45ClN6O2 — CID 70697678

IUPACtert-butyl (3R)-3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C33H45ClN6O2/c1-33(2,3)42-32(41)40-24-26-9-5-4-8-25(26)22-31(40)37-14-7-17-39-20-18-38(19-21-39)16-6-13-35-29-12-15-36-30-23-27(34)10-11-28(29)30/h4-5,8-12,15,23,31,37H,6-7,13-14,16-22,24H2,1-3H3,(H,35,36)/t31-/m1/s1
InChIKeyKWYPWVKRUAHLRV-WJOKGBTCSA-N
MW593.22 g/mol
LogP5.61
Rot. Bonds10

About tert-butyl (3R)-3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3R)-3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 70697678) has the molecular formula C33H45ClN6O2 and a molecular weight of 593.22 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID70697678
Molecular FormulaC33H45ClN6O2
Molecular Weight593.22 g/mol
Exact Mass592.33
IUPAC Nametert-butyl (3R)-3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C33H45ClN6O2/c1-33(2,3)42-32(41)40-24-26-9-5-4-8-25(26)22-31(40)37-14-7-17-39-20-18-38(19-21-39)16-6-13-35-29-12-15-36-30-23-27(34)10-11-28(29)30/h4-5,8-12,15,23,31,37H,6-7,13-14,16-22,24H2,1-3H3,(H,35,36)/t31-/m1/s1
InChIKeyKWYPWVKRUAHLRV-WJOKGBTCSA-N
XLogP5.61
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.22
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 70697678) is tert-butyl (3R)-3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of tert-butyl (3R)-3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is KWYPWVKRUAHLRV-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H45ClN6O2/c1-33(2,3)42-32(41)40-24-26-9-5-4-8-25(26)22-31(40)37-14-7-17-39-20-18-38(19-21-39)16-6-13-35-29-12-15-36-30-23-27(34)10-11-28(29)30/h4-5,8-12,15,23,31,37H,6-7,13-14,16-22,24H2,1-3H3,(H,35,36)/t31-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3R)-3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 593.22 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 70697678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).