4-[4-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-2-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine

C29H31N5 — CID 68909749

IUPAC4-[4-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-2-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
SMILESCCN1C[C@@H]2C[C@H]1CN2c1cc(-c2ccnc(N[C@@H](C)c3ccccc3)c2)nc2ccccc12
InChIInChI=1S/C29H31N5/c1-3-33-18-24-16-23(33)19-34(24)28-17-27(32-26-12-8-7-11-25(26)28)22-13-14-30-29(15-22)31-20(2)21-9-5-4-6-10-21/h4-15,17,20,23-24H,3,16,18-19H2,1-2H3,(H,30,31)/t20-,23-,24-/m0/s1
InChIKeyZABHCFAMEITAHK-OYDLWJJNSA-N
MW449.60 g/mol
LogP5.75
Rot. Bonds6

About 4-[4-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-2-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine

4-[4-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-2-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine (PubChem CID 68909749) has the molecular formula C29H31N5 and a molecular weight of 449.60 g/mol. Its IUPAC name is 4-[4-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-2-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[4-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-2-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
PubChem CID68909749
Molecular FormulaC29H31N5
Molecular Weight449.60 g/mol
Exact Mass449.26
IUPAC Name4-[4-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-2-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
SMILESCCN1C[C@@H]2C[C@H]1CN2c1cc(-c2ccnc(N[C@@H](C)c3ccccc3)c2)nc2ccccc12
InChIInChI=1S/C29H31N5/c1-3-33-18-24-16-23(33)19-34(24)28-17-27(32-26-12-8-7-11-25(26)28)22-13-14-30-29(15-22)31-20(2)21-9-5-4-6-10-21/h4-15,17,20,23-24H,3,16,18-19H2,1-2H3,(H,30,31)/t20-,23-,24-/m0/s1
InChIKeyZABHCFAMEITAHK-OYDLWJJNSA-N
XLogP5.75
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-2-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-2-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The IUPAC name of 4-[4-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-2-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine (CID 68909749) is 4-[4-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-2-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine.
What is the SMILES notation for 4-[4-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-2-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The canonical SMILES for 4-[4-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-2-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine is CCN1C[C@@H]2C[C@H]1CN2c1cc(-c2ccnc(N[C@@H](C)c3ccccc3)c2)nc2ccccc12.
What is the InChIKey of 4-[4-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-2-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The InChIKey is ZABHCFAMEITAHK-OYDLWJJNSA-N. The full InChI is InChI=1S/C29H31N5/c1-3-33-18-24-16-23(33)19-34(24)28-17-27(32-26-12-8-7-11-25(26)28)22-13-14-30-29(15-22)31-20(2)21-9-5-4-6-10-21/h4-15,17,20,23-24H,3,16,18-19H2,1-2H3,(H,30,31)/t20-,23-,24-/m0/s1.
What are the key properties of 4-[4-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-2-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
4-[4-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-2-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine has a molecular weight of 449.60 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-2-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine is sourced from PubChem (CID 68909749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).