1-[6-(4-aminobutan-2-yl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]-N-methyl-N-propylcyclopropan-1-amine

C31H43N5O — CID 118610454

IUPAC1-[6-(4-aminobutan-2-yl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]-N-methyl-N-propylcyclopropan-1-amine
SMILESCCCN(C)C1(c2nc(N3CCC(c4ccccc4OC)CC3)c3cc(C(C)CCN)ccc3n2)CC1
InChIInChI=1S/C31H43N5O/c1-5-18-35(3)31(15-16-31)30-33-27-11-10-24(22(2)12-17-32)21-26(27)29(34-30)36-19-13-23(14-20-36)25-8-6-7-9-28(25)37-4/h6-11,21-23H,5,12-20,32H2,1-4H3
InChIKeyYSNHHYJCYPEIQP-UHFFFAOYSA-N
MW501.72 g/mol
LogP5.81
Rot. Bonds10

About 1-[6-(4-aminobutan-2-yl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]-N-methyl-N-propylcyclopropan-1-amine

1-[6-(4-aminobutan-2-yl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]-N-methyl-N-propylcyclopropan-1-amine (PubChem CID 118610454) has the molecular formula C31H43N5O and a molecular weight of 501.72 g/mol. Its IUPAC name is 1-[6-(4-aminobutan-2-yl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]-N-methyl-N-propylcyclopropan-1-amine.

Molecular Properties

Compound Name1-[6-(4-aminobutan-2-yl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]-N-methyl-N-propylcyclopropan-1-amine
PubChem CID118610454
Molecular FormulaC31H43N5O
Molecular Weight501.72 g/mol
Exact Mass501.35
IUPAC Name1-[6-(4-aminobutan-2-yl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]-N-methyl-N-propylcyclopropan-1-amine
SMILESCCCN(C)C1(c2nc(N3CCC(c4ccccc4OC)CC3)c3cc(C(C)CCN)ccc3n2)CC1
InChIInChI=1S/C31H43N5O/c1-5-18-35(3)31(15-16-31)30-33-27-11-10-24(22(2)12-17-32)21-26(27)29(34-30)36-19-13-23(14-20-36)25-8-6-7-9-28(25)37-4/h6-11,21-23H,5,12-20,32H2,1-4H3
InChIKeyYSNHHYJCYPEIQP-UHFFFAOYSA-N
XLogP5.81
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.72
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-aminobutan-2-yl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]-N-methyl-N-propylcyclopropan-1-amine?
The IUPAC name of 1-[6-(4-aminobutan-2-yl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]-N-methyl-N-propylcyclopropan-1-amine (CID 118610454) is 1-[6-(4-aminobutan-2-yl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]-N-methyl-N-propylcyclopropan-1-amine.
What is the SMILES notation for 1-[6-(4-aminobutan-2-yl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]-N-methyl-N-propylcyclopropan-1-amine?
The canonical SMILES for 1-[6-(4-aminobutan-2-yl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]-N-methyl-N-propylcyclopropan-1-amine is CCCN(C)C1(c2nc(N3CCC(c4ccccc4OC)CC3)c3cc(C(C)CCN)ccc3n2)CC1.
What is the InChIKey of 1-[6-(4-aminobutan-2-yl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]-N-methyl-N-propylcyclopropan-1-amine?
The InChIKey is YSNHHYJCYPEIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O/c1-5-18-35(3)31(15-16-31)30-33-27-11-10-24(22(2)12-17-32)21-26(27)29(34-30)36-19-13-23(14-20-36)25-8-6-7-9-28(25)37-4/h6-11,21-23H,5,12-20,32H2,1-4H3.
What are the key properties of 1-[6-(4-aminobutan-2-yl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]-N-methyl-N-propylcyclopropan-1-amine?
1-[6-(4-aminobutan-2-yl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]-N-methyl-N-propylcyclopropan-1-amine has a molecular weight of 501.72 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-aminobutan-2-yl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]-N-methyl-N-propylcyclopropan-1-amine is sourced from PubChem (CID 118610454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).