tert-butyl 4-[6-chloro-7-[3-(propan-2-ylamino)isoquinolin-8-yl]quinazolin-4-yl]piperazine-1-carboxylate

C29H33ClN6O2 — CID 146652719

IUPACtert-butyl 4-[6-chloro-7-[3-(propan-2-ylamino)isoquinolin-8-yl]quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)Nc1cc2cccc(-c3cc4ncnc(N5CCN(C(=O)OC(C)(C)C)CC5)c4cc3Cl)c2cn1
InChIInChI=1S/C29H33ClN6O2/c1-18(2)34-26-13-19-7-6-8-20(23(19)16-31-26)21-15-25-22(14-24(21)30)27(33-17-32-25)35-9-11-36(12-10-35)28(37)38-29(3,4)5/h6-8,13-18H,9-12H2,1-5H3,(H,31,34)
InChIKeyJZOKAWSISQBVRN-UHFFFAOYSA-N
MW533.08 g/mol
LogP6.38
Rot. Bonds4

About tert-butyl 4-[6-chloro-7-[3-(propan-2-ylamino)isoquinolin-8-yl]quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-7-[3-(propan-2-ylamino)isoquinolin-8-yl]quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 146652719) has the molecular formula C29H33ClN6O2 and a molecular weight of 533.08 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-7-[3-(propan-2-ylamino)isoquinolin-8-yl]quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-7-[3-(propan-2-ylamino)isoquinolin-8-yl]quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID146652719
Molecular FormulaC29H33ClN6O2
Molecular Weight533.08 g/mol
Exact Mass532.24
IUPAC Nametert-butyl 4-[6-chloro-7-[3-(propan-2-ylamino)isoquinolin-8-yl]quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)Nc1cc2cccc(-c3cc4ncnc(N5CCN(C(=O)OC(C)(C)C)CC5)c4cc3Cl)c2cn1
InChIInChI=1S/C29H33ClN6O2/c1-18(2)34-26-13-19-7-6-8-20(23(19)16-31-26)21-15-25-22(14-24(21)30)27(33-17-32-25)35-9-11-36(12-10-35)28(37)38-29(3,4)5/h6-8,13-18H,9-12H2,1-5H3,(H,31,34)
InChIKeyJZOKAWSISQBVRN-UHFFFAOYSA-N
XLogP6.38
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.08
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-7-[3-(propan-2-ylamino)isoquinolin-8-yl]quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-7-[3-(propan-2-ylamino)isoquinolin-8-yl]quinazolin-4-yl]piperazine-1-carboxylate (CID 146652719) is tert-butyl 4-[6-chloro-7-[3-(propan-2-ylamino)isoquinolin-8-yl]quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-7-[3-(propan-2-ylamino)isoquinolin-8-yl]quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-7-[3-(propan-2-ylamino)isoquinolin-8-yl]quinazolin-4-yl]piperazine-1-carboxylate is CC(C)Nc1cc2cccc(-c3cc4ncnc(N5CCN(C(=O)OC(C)(C)C)CC5)c4cc3Cl)c2cn1.
What is the InChIKey of tert-butyl 4-[6-chloro-7-[3-(propan-2-ylamino)isoquinolin-8-yl]quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is JZOKAWSISQBVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O2/c1-18(2)34-26-13-19-7-6-8-20(23(19)16-31-26)21-15-25-22(14-24(21)30)27(33-17-32-25)35-9-11-36(12-10-35)28(37)38-29(3,4)5/h6-8,13-18H,9-12H2,1-5H3,(H,31,34).
What are the key properties of tert-butyl 4-[6-chloro-7-[3-(propan-2-ylamino)isoquinolin-8-yl]quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-7-[3-(propan-2-ylamino)isoquinolin-8-yl]quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 533.08 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-7-[3-(propan-2-ylamino)isoquinolin-8-yl]quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146652719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).