(3R)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-N,N-dimethylpyrrolidin-3-amine

C29H37N5O — CID 118617875

IUPAC(3R)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-N,N-dimethylpyrrolidin-3-amine
SMILESCOc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N4CC[C@@H](N(C)C)C4)cc23)CC1
InChIInChI=1S/C29H37N5O/c1-32(2)23-14-17-34(19-23)22-10-11-26-25(18-22)29(31-28(30-26)21-8-9-21)33-15-12-20(13-16-33)24-6-4-5-7-27(24)35-3/h4-7,10-11,18,20-21,23H,8-9,12-17,19H2,1-3H3/t23-/m1/s1
InChIKeyUBVJWUXSIBDJKJ-HSZRJFAPSA-N
MW471.65 g/mol
LogP5.04
Rot. Bonds6

About (3R)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-N,N-dimethylpyrrolidin-3-amine

(3R)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 118617875) has the molecular formula C29H37N5O and a molecular weight of 471.65 g/mol. Its IUPAC name is (3R)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID118617875
Molecular FormulaC29H37N5O
Molecular Weight471.65 g/mol
Exact Mass471.30
IUPAC Name(3R)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-N,N-dimethylpyrrolidin-3-amine
SMILESCOc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N4CC[C@@H](N(C)C)C4)cc23)CC1
InChIInChI=1S/C29H37N5O/c1-32(2)23-14-17-34(19-23)22-10-11-26-25(18-22)29(31-28(30-26)21-8-9-21)33-15-12-20(13-16-33)24-6-4-5-7-27(24)35-3/h4-7,10-11,18,20-21,23H,8-9,12-17,19H2,1-3H3/t23-/m1/s1
InChIKeyUBVJWUXSIBDJKJ-HSZRJFAPSA-N
XLogP5.04
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of (3R)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-N,N-dimethylpyrrolidin-3-amine (CID 118617875) is (3R)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for (3R)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for (3R)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-N,N-dimethylpyrrolidin-3-amine is COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N4CC[C@@H](N(C)C)C4)cc23)CC1.
What is the InChIKey of (3R)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is UBVJWUXSIBDJKJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H37N5O/c1-32(2)23-14-17-34(19-23)22-10-11-26-25(18-22)29(31-28(30-26)21-8-9-21)33-15-12-20(13-16-33)24-6-4-5-7-27(24)35-3/h4-7,10-11,18,20-21,23H,8-9,12-17,19H2,1-3H3/t23-/m1/s1.
What are the key properties of (3R)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-N,N-dimethylpyrrolidin-3-amine?
(3R)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 471.65 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 118617875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).