2-[6-amino-5-[4-[4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyridazin-3-yl]phenol

C31H42N6O3 — CID 146339767

IUPAC2-[6-amino-5-[4-[4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyridazin-3-yl]phenol
SMILESCC(C#CC1CC(OC2CCNCC2)C1)N1CCOC2(CCN(c3cc(-c4ccccc4O)nnc3N)CC2)C1
InChIInChI=1S/C31H42N6O3/c1-22(6-7-23-18-25(19-23)40-24-8-12-33-13-9-24)37-16-17-39-31(21-37)10-14-36(15-11-31)28-20-27(34-35-30(28)32)26-4-2-3-5-29(26)38/h2-5,20,22-25,33,38H,8-19,21H2,1H3,(H2,32,35)
InChIKeyXLTYIYJDCSUHKA-UHFFFAOYSA-N
MW546.72 g/mol
LogP3.04
Rot. Bonds5

About 2-[6-amino-5-[4-[4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[4-[4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyridazin-3-yl]phenol (PubChem CID 146339767) has the molecular formula C31H42N6O3 and a molecular weight of 546.72 g/mol. Its IUPAC name is 2-[6-amino-5-[4-[4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[4-[4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyridazin-3-yl]phenol
PubChem CID146339767
Molecular FormulaC31H42N6O3
Molecular Weight546.72 g/mol
Exact Mass546.33
IUPAC Name2-[6-amino-5-[4-[4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyridazin-3-yl]phenol
SMILESCC(C#CC1CC(OC2CCNCC2)C1)N1CCOC2(CCN(c3cc(-c4ccccc4O)nnc3N)CC2)C1
InChIInChI=1S/C31H42N6O3/c1-22(6-7-23-18-25(19-23)40-24-8-12-33-13-9-24)37-16-17-39-31(21-37)10-14-36(15-11-31)28-20-27(34-35-30(28)32)26-4-2-3-5-29(26)38/h2-5,20,22-25,33,38H,8-19,21H2,1H3,(H2,32,35)
InChIKeyXLTYIYJDCSUHKA-UHFFFAOYSA-N
XLogP3.04
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.72
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[6-amino-5-[4-[4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyridazin-3-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[4-[4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[4-[4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyridazin-3-yl]phenol (CID 146339767) is 2-[6-amino-5-[4-[4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[4-[4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[4-[4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyridazin-3-yl]phenol is CC(C#CC1CC(OC2CCNCC2)C1)N1CCOC2(CCN(c3cc(-c4ccccc4O)nnc3N)CC2)C1.
What is the InChIKey of 2-[6-amino-5-[4-[4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyridazin-3-yl]phenol?
The InChIKey is XLTYIYJDCSUHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O3/c1-22(6-7-23-18-25(19-23)40-24-8-12-33-13-9-24)37-16-17-39-31(21-37)10-14-36(15-11-31)28-20-27(34-35-30(28)32)26-4-2-3-5-29(26)38/h2-5,20,22-25,33,38H,8-19,21H2,1H3,(H2,32,35).
What are the key properties of 2-[6-amino-5-[4-[4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[4-[4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyridazin-3-yl]phenol has a molecular weight of 546.72 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[4-[4-(3-piperidin-4-yloxycyclobutyl)but-3-yn-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 146339767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).