tert-butyl N-[1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-1-oxopropan-2-yl]carbamate

C32H36Cl2N6O3 — CID 10508159

IUPACtert-butyl N-[1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C32H36Cl2N6O3/c1-21(37-31(42)43-32(2,3)4)30(41)40-17-15-38(28-9-11-35-26-19-22(33)5-7-24(26)28)13-14-39(16-18-40)29-10-12-36-27-20-23(34)6-8-25(27)29/h5-12,19-21H,13-18H2,1-4H3,(H,37,42)
InChIKeyXPWFTGGQSOHDQV-UHFFFAOYSA-N
MW623.59 g/mol
LogP6.16
Rot. Bonds4

About tert-butyl N-[1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 10508159) has the molecular formula C32H36Cl2N6O3 and a molecular weight of 623.59 g/mol. Its IUPAC name is tert-butyl N-[1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID10508159
Molecular FormulaC32H36Cl2N6O3
Molecular Weight623.59 g/mol
Exact Mass622.22
IUPAC Nametert-butyl N-[1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C32H36Cl2N6O3/c1-21(37-31(42)43-32(2,3)4)30(41)40-17-15-38(28-9-11-35-26-19-22(33)5-7-24(26)28)13-14-39(16-18-40)29-10-12-36-27-20-23(34)6-8-25(27)29/h5-12,19-21H,13-18H2,1-4H3,(H,37,42)
InChIKeyXPWFTGGQSOHDQV-UHFFFAOYSA-N
XLogP6.16
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.59
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-1-oxopropan-2-yl]carbamate (CID 10508159) is tert-butyl N-[1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CCN(c2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of tert-butyl N-[1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is XPWFTGGQSOHDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N6O3/c1-21(37-31(42)43-32(2,3)4)30(41)40-17-15-38(28-9-11-35-26-19-22(33)5-7-24(26)28)13-14-39(16-18-40)29-10-12-36-27-20-23(34)6-8-25(27)29/h5-12,19-21H,13-18H2,1-4H3,(H,37,42).
What are the key properties of tert-butyl N-[1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 623.59 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10508159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).