N-[3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]phenyl]-7-chloroquinolin-4-amine

C25H28ClN7 — CID 71770282

IUPACN-[3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]phenyl]-7-chloroquinolin-4-amine
SMILESCC(C)(C)n1nnnc1C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)N1CCCC1
InChIInChI=1S/C25H28ClN7/c1-25(2,3)33-24(29-30-31-33)23(32-13-4-5-14-32)17-7-6-8-19(15-17)28-21-11-12-27-22-16-18(26)9-10-20(21)22/h6-12,15-16,23H,4-5,13-14H2,1-3H3,(H,27,28)
InChIKeyZIJAFBZNFLICHW-UHFFFAOYSA-N
MW462.00 g/mol
LogP5.56
Rot. Bonds5

About N-[3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]phenyl]-7-chloroquinolin-4-amine

N-[3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]phenyl]-7-chloroquinolin-4-amine (PubChem CID 71770282) has the molecular formula C25H28ClN7 and a molecular weight of 462.00 g/mol. Its IUPAC name is N-[3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]phenyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]phenyl]-7-chloroquinolin-4-amine
PubChem CID71770282
Molecular FormulaC25H28ClN7
Molecular Weight462.00 g/mol
Exact Mass461.21
IUPAC NameN-[3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]phenyl]-7-chloroquinolin-4-amine
SMILESCC(C)(C)n1nnnc1C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)N1CCCC1
InChIInChI=1S/C25H28ClN7/c1-25(2,3)33-24(29-30-31-33)23(32-13-4-5-14-32)17-7-6-8-19(15-17)28-21-11-12-27-22-16-18(26)9-10-20(21)22/h6-12,15-16,23H,4-5,13-14H2,1-3H3,(H,27,28)
InChIKeyZIJAFBZNFLICHW-UHFFFAOYSA-N
XLogP5.56
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.00
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]phenyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]phenyl]-7-chloroquinolin-4-amine (CID 71770282) is N-[3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]phenyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]phenyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]phenyl]-7-chloroquinolin-4-amine is CC(C)(C)n1nnnc1C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)N1CCCC1.
What is the InChIKey of N-[3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]phenyl]-7-chloroquinolin-4-amine?
The InChIKey is ZIJAFBZNFLICHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7/c1-25(2,3)33-24(29-30-31-33)23(32-13-4-5-14-32)17-7-6-8-19(15-17)28-21-11-12-27-22-16-18(26)9-10-20(21)22/h6-12,15-16,23H,4-5,13-14H2,1-3H3,(H,27,28).
What are the key properties of N-[3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]phenyl]-7-chloroquinolin-4-amine?
N-[3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]phenyl]-7-chloroquinolin-4-amine has a molecular weight of 462.00 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]phenyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 71770282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).