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

C28H33N7O — CID 138728269

IUPAC3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-6-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESC=N/C(C)=C\C(=C/C)c1n[nH]c2cc3c(cc12)CN([C@@H]1CCCN(Cc2ccc(C)nc2)C1)C(=O)N3
InChIInChI=1S/C28H33N7O/c1-5-21(11-19(3)29-4)27-24-12-22-16-35(28(36)31-25(22)13-26(24)32-33-27)23-7-6-10-34(17-23)15-20-9-8-18(2)30-14-20/h5,8-9,11-14,23H,4,6-7,10,15-17H2,1-3H3,(H,31,36)(H,32,33)/b19-11-,21-5+/t23-/m1/s1
InChIKeyISXPMKXWZAQXFN-DINBGVEYSA-N
MW483.62 g/mol
LogP5.29
Rot. Bonds6

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

3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-6-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 138728269) has the molecular formula C28H33N7O and a molecular weight of 483.62 g/mol. Its IUPAC name is 3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-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-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-6-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID138728269
Molecular FormulaC28H33N7O
Molecular Weight483.62 g/mol
Exact Mass483.27
IUPAC Name3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-6-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESC=N/C(C)=C\C(=C/C)c1n[nH]c2cc3c(cc12)CN([C@@H]1CCCN(Cc2ccc(C)nc2)C1)C(=O)N3
InChIInChI=1S/C28H33N7O/c1-5-21(11-19(3)29-4)27-24-12-22-16-35(28(36)31-25(22)13-26(24)32-33-27)23-7-6-10-34(17-23)15-20-9-8-18(2)30-14-20/h5,8-9,11-14,23H,4,6-7,10,15-17H2,1-3H3,(H,31,36)(H,32,33)/b19-11-,21-5+/t23-/m1/s1
InChIKeyISXPMKXWZAQXFN-DINBGVEYSA-N
XLogP5.29
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-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-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-6-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 138728269) is 3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-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-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-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-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-6-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is C=N/C(C)=C\C(=C/C)c1n[nH]c2cc3c(cc12)CN([C@@H]1CCCN(Cc2ccc(C)nc2)C1)C(=O)N3.
What is the InChIKey of 3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-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 ISXPMKXWZAQXFN-DINBGVEYSA-N. The full InChI is InChI=1S/C28H33N7O/c1-5-21(11-19(3)29-4)27-24-12-22-16-35(28(36)31-25(22)13-26(24)32-33-27)23-7-6-10-34(17-23)15-20-9-8-18(2)30-14-20/h5,8-9,11-14,23H,4,6-7,10,15-17H2,1-3H3,(H,31,36)(H,32,33)/b19-11-,21-5+/t23-/m1/s1.
What are the key properties of 3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-6-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-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 483.62 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]-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 138728269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).