3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

C27H29N7O — CID 137101360

IUPAC3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1ccc(CN2CCC[C@@H](N3Cc4cc5c(-c6ccnc(C)c6)n[nH]c5cc4NC3=O)C2)cn1
InChIInChI=1S/C27H29N7O/c1-17-5-6-19(13-29-17)14-33-9-3-4-22(16-33)34-15-21-11-23-25(12-24(21)30-27(34)35)31-32-26(23)20-7-8-28-18(2)10-20/h5-8,10-13,22H,3-4,9,14-16H2,1-2H3,(H,30,35)(H,31,32)/t22-/m1/s1
InChIKeyAASKXMQRPDYPBH-JOCHJYFZSA-N
MW467.58 g/mol
LogP4.65
Rot. Bonds4

About 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 137101360) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID137101360
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1ccc(CN2CCC[C@@H](N3Cc4cc5c(-c6ccnc(C)c6)n[nH]c5cc4NC3=O)C2)cn1
InChIInChI=1S/C27H29N7O/c1-17-5-6-19(13-29-17)14-33-9-3-4-22(16-33)34-15-21-11-23-25(12-24(21)30-27(34)35)31-32-26(23)20-7-8-28-18(2)10-20/h5-8,10-13,22H,3-4,9,14-16H2,1-2H3,(H,30,35)(H,31,32)/t22-/m1/s1
InChIKeyAASKXMQRPDYPBH-JOCHJYFZSA-N
XLogP4.65
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 137101360) is 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.
What is the SMILES notation for 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is Cc1ccc(CN2CCC[C@@H](N3Cc4cc5c(-c6ccnc(C)c6)n[nH]c5cc4NC3=O)C2)cn1.
What is the InChIKey of 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is AASKXMQRPDYPBH-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H29N7O/c1-17-5-6-19(13-29-17)14-33-9-3-4-22(16-33)34-15-21-11-23-25(12-24(21)30-27(34)35)31-32-26(23)20-7-8-28-18(2)10-20/h5-8,10-13,22H,3-4,9,14-16H2,1-2H3,(H,30,35)(H,31,32)/t22-/m1/s1.
What are the key properties of 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 467.58 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 137101360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).