4-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-2-[[1-(6-methoxy-3-pyridinyl)ethyl-methylamino]methyl]benzaldehyde

C25H30N4O2 — CID 144999648

IUPAC4-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-2-[[1-(6-methoxy-3-pyridinyl)ethyl-methylamino]methyl]benzaldehyde
SMILESCOc1ccc(C(C)N(C)Cc2cc(-c3n[nH]c4c3CC(C)(C)C4)ccc2C=O)cn1
InChIInChI=1S/C25H30N4O2/c1-16(18-8-9-23(31-5)26-13-18)29(4)14-20-10-17(6-7-19(20)15-30)24-21-11-25(2,3)12-22(21)27-28-24/h6-10,13,15-16H,11-12,14H2,1-5H3,(H,27,28)
InChIKeyLKVRWJHAHNRNLA-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.61
Rot. Bonds7

About 4-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-2-[[1-(6-methoxy-3-pyridinyl)ethyl-methylamino]methyl]benzaldehyde

4-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-2-[[1-(6-methoxy-3-pyridinyl)ethyl-methylamino]methyl]benzaldehyde (PubChem CID 144999648) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-2-[[1-(6-methoxy-3-pyridinyl)ethyl-methylamino]methyl]benzaldehyde.

Molecular Properties

Compound Name4-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-2-[[1-(6-methoxy-3-pyridinyl)ethyl-methylamino]methyl]benzaldehyde
PubChem CID144999648
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name4-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-2-[[1-(6-methoxy-3-pyridinyl)ethyl-methylamino]methyl]benzaldehyde
SMILESCOc1ccc(C(C)N(C)Cc2cc(-c3n[nH]c4c3CC(C)(C)C4)ccc2C=O)cn1
InChIInChI=1S/C25H30N4O2/c1-16(18-8-9-23(31-5)26-13-18)29(4)14-20-10-17(6-7-19(20)15-30)24-21-11-25(2,3)12-22(21)27-28-24/h6-10,13,15-16H,11-12,14H2,1-5H3,(H,27,28)
InChIKeyLKVRWJHAHNRNLA-UHFFFAOYSA-N
XLogP4.61
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-2-[[1-(6-methoxy-3-pyridinyl)ethyl-methylamino]methyl]benzaldehyde?
The IUPAC name of 4-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-2-[[1-(6-methoxy-3-pyridinyl)ethyl-methylamino]methyl]benzaldehyde (CID 144999648) is 4-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-2-[[1-(6-methoxy-3-pyridinyl)ethyl-methylamino]methyl]benzaldehyde.
What is the SMILES notation for 4-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-2-[[1-(6-methoxy-3-pyridinyl)ethyl-methylamino]methyl]benzaldehyde?
The canonical SMILES for 4-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-2-[[1-(6-methoxy-3-pyridinyl)ethyl-methylamino]methyl]benzaldehyde is COc1ccc(C(C)N(C)Cc2cc(-c3n[nH]c4c3CC(C)(C)C4)ccc2C=O)cn1.
What is the InChIKey of 4-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-2-[[1-(6-methoxy-3-pyridinyl)ethyl-methylamino]methyl]benzaldehyde?
The InChIKey is LKVRWJHAHNRNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-16(18-8-9-23(31-5)26-13-18)29(4)14-20-10-17(6-7-19(20)15-30)24-21-11-25(2,3)12-22(21)27-28-24/h6-10,13,15-16H,11-12,14H2,1-5H3,(H,27,28).
What are the key properties of 4-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-2-[[1-(6-methoxy-3-pyridinyl)ethyl-methylamino]methyl]benzaldehyde?
4-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-2-[[1-(6-methoxy-3-pyridinyl)ethyl-methylamino]methyl]benzaldehyde has a molecular weight of 418.54 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-2-[[1-(6-methoxy-3-pyridinyl)ethyl-methylamino]methyl]benzaldehyde is sourced from PubChem (CID 144999648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).