N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide

C24H27N5O — CID 71842457

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide
SMILESO=C(NCCN1CCc2ccccc2C1)c1ccc2ncnc(N3CCCC3)c2c1
InChIInChI=1S/C24H27N5O/c30-24(25-10-14-28-13-9-18-5-1-2-6-20(18)16-28)19-7-8-22-21(15-19)23(27-17-26-22)29-11-3-4-12-29/h1-2,5-8,15,17H,3-4,9-14,16H2,(H,25,30)
InChIKeyMREVYENRBMXJCA-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.02
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide (PubChem CID 71842457) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide
PubChem CID71842457
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide
SMILESO=C(NCCN1CCc2ccccc2C1)c1ccc2ncnc(N3CCCC3)c2c1
InChIInChI=1S/C24H27N5O/c30-24(25-10-14-28-13-9-18-5-1-2-6-20(18)16-28)19-7-8-22-21(15-19)23(27-17-26-22)29-11-3-4-12-29/h1-2,5-8,15,17H,3-4,9-14,16H2,(H,25,30)
InChIKeyMREVYENRBMXJCA-UHFFFAOYSA-N
XLogP3.02
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-piperidin-1-yl-N-(pyridin-2-ylmethyl)quinazoline-6-carboxamide
CID 71842437
4-pyrrolidin-1-yl-N-(thiophen-2-ylmethyl)quinazoline-6-carboxamide
CID 71842451
N-[(2-ethoxyphenyl)methyl]-4-piperidin-1-ylquinazoline-6-carboxamide
CID 71842381
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550997
N-butan-2-yl-4-pyrrolidin-1-ylquinazoline-6-carboxamide
CID 71842520
N-(1-phenylethyl)-4-piperidin-1-ylquinazoline-6-carboxamide
CID 71842432
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
N-(3-methylbutyl)-4-morpholin-4-ylquinazoline-6-carboxamide
CID 71842358
piperidin-1-yl-(4-pyrrolidin-1-ylquinazolin-6-yl)methanone
CID 71842473
4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
CID 38552982
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide
CID 37095031
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(2-methylquinolin-4-yl)amino]benzamide
CID 58958126

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide (CID 71842457) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide is O=C(NCCN1CCc2ccccc2C1)c1ccc2ncnc(N3CCCC3)c2c1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide?
The InChIKey is MREVYENRBMXJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c30-24(25-10-14-28-13-9-18-5-1-2-6-20(18)16-28)19-7-8-22-21(15-19)23(27-17-26-22)29-11-3-4-12-29/h1-2,5-8,15,17H,3-4,9-14,16H2,(H,25,30).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide is sourced from PubChem (CID 71842457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).