2-[(1Z)-1,4,4-triamino-3-[4-(9-cyclohexyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol

C25H35N7O2 — CID 170624825

IUPAC2-[(1Z)-1,4,4-triamino-3-[4-(9-cyclohexyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol
SMILESNC(N)=C(/C=C(\N)c1ccccc1O)n1cc(N2CC3COCC(C2)N3C2CCCCC2)cn1
InChIInChI=1S/C25H35N7O2/c26-22(21-8-4-5-9-24(21)33)10-23(25(27)28)31-14-18(11-29-31)30-12-19-15-34-16-20(13-30)32(19)17-6-2-1-3-7-17/h4-5,8-11,14,17,19-20,33H,1-3,6-7,12-13,15-16,26-28H2/b22-10-
InChIKeyCSCCRDCYNVGHAE-YVNNLAQVSA-N
MW465.60 g/mol
LogP1.85
Rot. Bonds5

About 2-[(1Z)-1,4,4-triamino-3-[4-(9-cyclohexyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol

2-[(1Z)-1,4,4-triamino-3-[4-(9-cyclohexyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol (PubChem CID 170624825) has the molecular formula C25H35N7O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-[(1Z)-1,4,4-triamino-3-[4-(9-cyclohexyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol.

Molecular Properties

Compound Name2-[(1Z)-1,4,4-triamino-3-[4-(9-cyclohexyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol
PubChem CID170624825
Molecular FormulaC25H35N7O2
Molecular Weight465.60 g/mol
Exact Mass465.29
IUPAC Name2-[(1Z)-1,4,4-triamino-3-[4-(9-cyclohexyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol
SMILESNC(N)=C(/C=C(\N)c1ccccc1O)n1cc(N2CC3COCC(C2)N3C2CCCCC2)cn1
InChIInChI=1S/C25H35N7O2/c26-22(21-8-4-5-9-24(21)33)10-23(25(27)28)31-14-18(11-29-31)30-12-19-15-34-16-20(13-30)32(19)17-6-2-1-3-7-17/h4-5,8-11,14,17,19-20,33H,1-3,6-7,12-13,15-16,26-28H2/b22-10-
InChIKeyCSCCRDCYNVGHAE-YVNNLAQVSA-N
XLogP1.85
TPSA131.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(1Z)-1,4,4-triamino-3-[4-(9-cyclohexyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-1,4,4-triamino-3-[4-(9-cyclohexyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol?
The IUPAC name of 2-[(1Z)-1,4,4-triamino-3-[4-(9-cyclohexyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol (CID 170624825) is 2-[(1Z)-1,4,4-triamino-3-[4-(9-cyclohexyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol.
What is the SMILES notation for 2-[(1Z)-1,4,4-triamino-3-[4-(9-cyclohexyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol?
The canonical SMILES for 2-[(1Z)-1,4,4-triamino-3-[4-(9-cyclohexyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol is NC(N)=C(/C=C(\N)c1ccccc1O)n1cc(N2CC3COCC(C2)N3C2CCCCC2)cn1.
What is the InChIKey of 2-[(1Z)-1,4,4-triamino-3-[4-(9-cyclohexyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol?
The InChIKey is CSCCRDCYNVGHAE-YVNNLAQVSA-N. The full InChI is InChI=1S/C25H35N7O2/c26-22(21-8-4-5-9-24(21)33)10-23(25(27)28)31-14-18(11-29-31)30-12-19-15-34-16-20(13-30)32(19)17-6-2-1-3-7-17/h4-5,8-11,14,17,19-20,33H,1-3,6-7,12-13,15-16,26-28H2/b22-10-.
What are the key properties of 2-[(1Z)-1,4,4-triamino-3-[4-(9-cyclohexyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol?
2-[(1Z)-1,4,4-triamino-3-[4-(9-cyclohexyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol has a molecular weight of 465.60 g/mol, XLogP of 1.85, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-1,4,4-triamino-3-[4-(9-cyclohexyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol is sourced from PubChem (CID 170624825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).