(4-aminopiperidin-1-yl)-[2-[8-methyl-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone

C27H29N7O — CID 86302157

IUPAC(4-aminopiperidin-1-yl)-[2-[8-methyl-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone
SMILESCc1cc(-c2cn[nH]c2)cc2c(N3CCc4ccc(C(=O)N5CCC(N)CC5)cc4C3)ncnc12
InChIInChI=1S/C27H29N7O/c1-17-10-20(22-13-31-32-14-22)12-24-25(17)29-16-30-26(24)34-7-4-18-2-3-19(11-21(18)15-34)27(35)33-8-5-23(28)6-9-33/h2-3,10-14,16,23H,4-9,15,28H2,1H3,(H,31,32)
InChIKeyNTCFTGQYIOMHQE-UHFFFAOYSA-N
MW467.58 g/mol
LogP3.45
Rot. Bonds3

About (4-aminopiperidin-1-yl)-[2-[8-methyl-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone

(4-aminopiperidin-1-yl)-[2-[8-methyl-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone (PubChem CID 86302157) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[2-[8-methyl-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-[2-[8-methyl-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone
PubChem CID86302157
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name(4-aminopiperidin-1-yl)-[2-[8-methyl-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone
SMILESCc1cc(-c2cn[nH]c2)cc2c(N3CCc4ccc(C(=O)N5CCC(N)CC5)cc4C3)ncnc12
InChIInChI=1S/C27H29N7O/c1-17-10-20(22-13-31-32-14-22)12-24-25(17)29-16-30-26(24)34-7-4-18-2-3-19(11-21(18)15-34)27(35)33-8-5-23(28)6-9-33/h2-3,10-14,16,23H,4-9,15,28H2,1H3,(H,31,32)
InChIKeyNTCFTGQYIOMHQE-UHFFFAOYSA-N
XLogP3.45
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[2-[8-methyl-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone?
The IUPAC name of (4-aminopiperidin-1-yl)-[2-[8-methyl-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone (CID 86302157) is (4-aminopiperidin-1-yl)-[2-[8-methyl-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone.
What is the SMILES notation for (4-aminopiperidin-1-yl)-[2-[8-methyl-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone?
The canonical SMILES for (4-aminopiperidin-1-yl)-[2-[8-methyl-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone is Cc1cc(-c2cn[nH]c2)cc2c(N3CCc4ccc(C(=O)N5CCC(N)CC5)cc4C3)ncnc12.
What is the InChIKey of (4-aminopiperidin-1-yl)-[2-[8-methyl-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone?
The InChIKey is NTCFTGQYIOMHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-17-10-20(22-13-31-32-14-22)12-24-25(17)29-16-30-26(24)34-7-4-18-2-3-19(11-21(18)15-34)27(35)33-8-5-23(28)6-9-33/h2-3,10-14,16,23H,4-9,15,28H2,1H3,(H,31,32).
What are the key properties of (4-aminopiperidin-1-yl)-[2-[8-methyl-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone?
(4-aminopiperidin-1-yl)-[2-[8-methyl-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone has a molecular weight of 467.58 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-[2-[8-methyl-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone is sourced from PubChem (CID 86302157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).