tert-butyl N-[3-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)propyl]carbamate

C18H22BrN5O2 — CID 155679633

IUPACtert-butyl N-[3-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1cc2c(n1)c(N)nc1cc(Br)ccc12
InChIInChI=1S/C18H22BrN5O2/c1-18(2,3)26-17(25)21-7-4-8-24-10-13-12-6-5-11(19)9-14(12)22-16(20)15(13)23-24/h5-6,9-10H,4,7-8H2,1-3H3,(H2,20,22)(H,21,25)
InChIKeyHPAAKUSCMQHKFX-UHFFFAOYSA-N
MW420.31 g/mol
LogP3.84
Rot. Bonds4

About tert-butyl N-[3-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)propyl]carbamate

tert-butyl N-[3-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)propyl]carbamate (PubChem CID 155679633) has the molecular formula C18H22BrN5O2 and a molecular weight of 420.31 g/mol. Its IUPAC name is tert-butyl N-[3-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)propyl]carbamate
PubChem CID155679633
Molecular FormulaC18H22BrN5O2
Molecular Weight420.31 g/mol
Exact Mass419.10
IUPAC Nametert-butyl N-[3-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1cc2c(n1)c(N)nc1cc(Br)ccc12
InChIInChI=1S/C18H22BrN5O2/c1-18(2,3)26-17(25)21-7-4-8-24-10-13-12-6-5-11(19)9-14(12)22-16(20)15(13)23-24/h5-6,9-10H,4,7-8H2,1-3H3,(H2,20,22)(H,21,25)
InChIKeyHPAAKUSCMQHKFX-UHFFFAOYSA-N
XLogP3.84
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[3-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)propyl]carbamate (CID 155679633) is tert-butyl N-[3-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)propyl]carbamate is CC(C)(C)OC(=O)NCCCn1cc2c(n1)c(N)nc1cc(Br)ccc12.
What is the InChIKey of tert-butyl N-[3-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)propyl]carbamate?
The InChIKey is HPAAKUSCMQHKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5O2/c1-18(2,3)26-17(25)21-7-4-8-24-10-13-12-6-5-11(19)9-14(12)22-16(20)15(13)23-24/h5-6,9-10H,4,7-8H2,1-3H3,(H2,20,22)(H,21,25).
What are the key properties of tert-butyl N-[3-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)propyl]carbamate?
tert-butyl N-[3-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)propyl]carbamate has a molecular weight of 420.31 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-amino-7-bromopyrazolo[3,4-c]quinolin-2-yl)propyl]carbamate is sourced from PubChem (CID 155679633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).