N-(1,3-benzoxazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide

C31H32BrN5O — CID 46205815

About N-(1,3-benzoxazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide

N-(1,3-benzoxazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide (PubChem CID 46205815) has the molecular formula C31H32BrN5O and a molecular weight of 570.54 g/mol. Its IUPAC name is N-(1,3-benzoxazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide.

Molecular Properties

• Compound Name: N-(1,3-benzoxazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide
• PubChem CID: 46205815
• Molecular Formula: C31H32BrN5O
• Molecular Weight: 570.54 g/mol
• Exact Mass: 569.18
• IUPAC Name: N-(1,3-benzoxazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide
• SMILES: Br.c1ccc(CNCc2ccc(CN(Cc3nc4ccccc4o3)C3CCCc4cccnc43)cc2)nc1
• InChI: InChI=1S/C31H31N5O.BrH/c1-2-12-29-27(10-1)35-30(37-29)22-36(28-11-5-7-25-8-6-18-34-31(25)28)21-24-15-13-23(14-16-24)19-32-20-26-9-3-4-17-33-26;/h1-4,6,8-10,12-18,28,32H,5,7,11,19-22H2;1H
• InChIKey: MSMNDNRZBPRHIL-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 67.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.54
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide?

The IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide (CID 46205815) is N-(1,3-benzoxazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide.

What is the SMILES notation for N-(1,3-benzoxazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide?

The canonical SMILES for N-(1,3-benzoxazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide is Br.c1ccc(CNCc2ccc(CN(Cc3nc4ccccc4o3)C3CCCc4cccnc43)cc2)nc1.

What is the InChIKey of N-(1,3-benzoxazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide?

The InChIKey is MSMNDNRZBPRHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O.BrH/c1-2-12-29-27(10-1)35-30(37-29)22-36(28-11-5-7-25-8-6-18-34-31(25)28)21-24-15-13-23(14-16-24)19-32-20-26-9-3-4-17-33-26;/h1-4,6,8-10,12-18,28,32H,5,7,11,19-22H2;1H.

What are the key properties of N-(1,3-benzoxazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide?

N-(1,3-benzoxazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide has a molecular weight of 570.54 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzoxazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide is sourced from PubChem (CID 46205815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).