5-ethynyl-2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol

C22H25N3O2 — CID 170022176

IUPAC5-ethynyl-2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol
SMILESC#Cc1ccc(-c2nnc(N[C@H]3CCCC[C@@H]3O)c3c2CCCC3)c(O)c1
InChIInChI=1S/C22H25N3O2/c1-2-14-11-12-17(20(27)13-14)21-15-7-3-4-8-16(15)22(25-24-21)23-18-9-5-6-10-19(18)26/h1,11-13,18-19,26-27H,3-10H2,(H,23,25)/t18-,19-/m0/s1
InChIKeySBTDHFSMILPWKT-OALUTQOASA-N
MW363.46 g/mol
LogP3.42
Rot. Bonds3

About 5-ethynyl-2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol

5-ethynyl-2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol (PubChem CID 170022176) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 5-ethynyl-2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol.

Molecular Properties

Compound Name5-ethynyl-2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol
PubChem CID170022176
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name5-ethynyl-2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol
SMILESC#Cc1ccc(-c2nnc(N[C@H]3CCCC[C@@H]3O)c3c2CCCC3)c(O)c1
InChIInChI=1S/C22H25N3O2/c1-2-14-11-12-17(20(27)13-14)21-15-7-3-4-8-16(15)22(25-24-21)23-18-9-5-6-10-19(18)26/h1,11-13,18-19,26-27H,3-10H2,(H,23,25)/t18-,19-/m0/s1
InChIKeySBTDHFSMILPWKT-OALUTQOASA-N
XLogP3.42
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol?
The IUPAC name of 5-ethynyl-2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol (CID 170022176) is 5-ethynyl-2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol.
What is the SMILES notation for 5-ethynyl-2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol?
The canonical SMILES for 5-ethynyl-2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol is C#Cc1ccc(-c2nnc(N[C@H]3CCCC[C@@H]3O)c3c2CCCC3)c(O)c1.
What is the InChIKey of 5-ethynyl-2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol?
The InChIKey is SBTDHFSMILPWKT-OALUTQOASA-N. The full InChI is InChI=1S/C22H25N3O2/c1-2-14-11-12-17(20(27)13-14)21-15-7-3-4-8-16(15)22(25-24-21)23-18-9-5-6-10-19(18)26/h1,11-13,18-19,26-27H,3-10H2,(H,23,25)/t18-,19-/m0/s1.
What are the key properties of 5-ethynyl-2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol?
5-ethynyl-2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol has a molecular weight of 363.46 g/mol, XLogP of 3.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol is sourced from PubChem (CID 170022176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).