2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol

C23H29N3O2 — CID 170027286

IUPAC2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol
SMILESC/C=C/c1ccc(-c2nnc(NC3CC(C)(OC)C3)c3c2CCCC3)c(O)c1
InChIInChI=1S/C23H29N3O2/c1-4-7-15-10-11-19(20(27)12-15)21-17-8-5-6-9-18(17)22(26-25-21)24-16-13-23(2,14-16)28-3/h4,7,10-12,16,27H,5-6,8-9,13-14H2,1-3H3,(H,24,26)/b7-4+
InChIKeyQFWCRMRYCHIWRX-QPJJXVBHSA-N
MW379.50 g/mol
LogP4.74
Rot. Bonds5

About 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol

2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol (PubChem CID 170027286) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol.

Molecular Properties

Compound Name2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol
PubChem CID170027286
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol
SMILESC/C=C/c1ccc(-c2nnc(NC3CC(C)(OC)C3)c3c2CCCC3)c(O)c1
InChIInChI=1S/C23H29N3O2/c1-4-7-15-10-11-19(20(27)12-15)21-17-8-5-6-9-18(17)22(26-25-21)24-16-13-23(2,14-16)28-3/h4,7,10-12,16,27H,5-6,8-9,13-14H2,1-3H3,(H,24,26)/b7-4+
InChIKeyQFWCRMRYCHIWRX-QPJJXVBHSA-N
XLogP4.74
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol?
The IUPAC name of 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol (CID 170027286) is 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol.
What is the SMILES notation for 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol?
The canonical SMILES for 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol is C/C=C/c1ccc(-c2nnc(NC3CC(C)(OC)C3)c3c2CCCC3)c(O)c1.
What is the InChIKey of 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol?
The InChIKey is QFWCRMRYCHIWRX-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-4-7-15-10-11-19(20(27)12-15)21-17-8-5-6-9-18(17)22(26-25-21)24-16-13-23(2,14-16)28-3/h4,7,10-12,16,27H,5-6,8-9,13-14H2,1-3H3,(H,24,26)/b7-4+.
What are the key properties of 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol?
2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol has a molecular weight of 379.50 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol is sourced from PubChem (CID 170027286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).