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

C32H33N5O — CID 22018745

IUPACN-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCc1ccc2nc(CN(Cc3ccc(CNCc4ccccn4)cc3)C3CCCc4cccnc43)oc2c1
InChIInChI=1S/C32H33N5O/c1-23-10-15-28-30(18-23)38-31(36-28)22-37(29-9-4-6-26-7-5-17-35-32(26)29)21-25-13-11-24(12-14-25)19-33-20-27-8-2-3-16-34-27/h2-3,5,7-8,10-18,29,33H,4,6,9,19-22H2,1H3
InChIKeyCRYKKUSXWSWQJL-UHFFFAOYSA-N
MW503.65 g/mol
LogP6.30
Rot. Bonds9

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

N-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 22018745) has the molecular formula C32H33N5O and a molecular weight of 503.65 g/mol. Its IUPAC name is N-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound NameN-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID22018745
Molecular FormulaC32H33N5O
Molecular Weight503.65 g/mol
Exact Mass503.27
IUPAC NameN-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCc1ccc2nc(CN(Cc3ccc(CNCc4ccccn4)cc3)C3CCCc4cccnc43)oc2c1
InChIInChI=1S/C32H33N5O/c1-23-10-15-28-30(18-23)38-31(36-28)22-37(29-9-4-6-26-7-5-17-35-32(26)29)21-25-13-11-24(12-14-25)19-33-20-27-8-2-3-16-34-27/h2-3,5,7-8,10-18,29,33H,4,6,9,19-22H2,1H3
InChIKeyCRYKKUSXWSWQJL-UHFFFAOYSA-N
XLogP6.30
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of N-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 22018745) is N-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for N-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for N-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is Cc1ccc2nc(CN(Cc3ccc(CNCc4ccccn4)cc3)C3CCCc4cccnc43)oc2c1.
What is the InChIKey of N-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is CRYKKUSXWSWQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O/c1-23-10-15-28-30(18-23)38-31(36-28)22-37(29-9-4-6-26-7-5-17-35-32(26)29)21-25-13-11-24(12-14-25)19-33-20-27-8-2-3-16-34-27/h2-3,5,7-8,10-18,29,33H,4,6,9,19-22H2,1H3.
What are the key properties of N-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
N-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 503.65 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 22018745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).