2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]-methylamino]-3-pyridinyl]propan-2-ol

C29H33N5O — CID 127043220

IUPAC2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]-methylamino]-3-pyridinyl]propan-2-ol
SMILESCN(c1ccc(C(C)(C)O)cn1)C1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C29H33N5O/c1-29(2,35)22-13-14-27(30-20-22)33(3)23-15-17-34(18-16-23)28-25-12-8-7-11-24(25)26(31-32-28)19-21-9-5-4-6-10-21/h4-14,20,23,35H,15-19H2,1-3H3
InChIKeyFYWWVWIQNBFAMB-UHFFFAOYSA-N
MW467.62 g/mol
LogP4.95
Rot. Bonds6

About 2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]-methylamino]-3-pyridinyl]propan-2-ol

2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]-methylamino]-3-pyridinyl]propan-2-ol (PubChem CID 127043220) has the molecular formula C29H33N5O and a molecular weight of 467.62 g/mol. Its IUPAC name is 2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]-methylamino]-3-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]-methylamino]-3-pyridinyl]propan-2-ol
PubChem CID127043220
Molecular FormulaC29H33N5O
Molecular Weight467.62 g/mol
Exact Mass467.27
IUPAC Name2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]-methylamino]-3-pyridinyl]propan-2-ol
SMILESCN(c1ccc(C(C)(C)O)cn1)C1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C29H33N5O/c1-29(2,35)22-13-14-27(30-20-22)33(3)23-15-17-34(18-16-23)28-25-12-8-7-11-24(25)26(31-32-28)19-21-9-5-4-6-10-21/h4-14,20,23,35H,15-19H2,1-3H3
InChIKeyFYWWVWIQNBFAMB-UHFFFAOYSA-N
XLogP4.95
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]-methylamino]-3-pyridinyl]propan-2-ol with MolForge

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Related Compounds

Nvp-leq-506
CID 45100669
Anta XV
CID 24905375
2-[6-[[1-(4-Benzylphthalazin-1-yl)piperidin-4-yl]amino]-3-pyridinyl]propan-2-ol
CID 127043391
1-(4-Methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)phthalazine
CID 2951746
4-Benzyl-1-(4-(2-pyridyl)piperazinyl)phthalazine
CID 18526613
{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-ylmethyl}dimethylamine
CID 44186312
1-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}1-methylethylamine
CID 44186313
{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}methanol
CID 44186314
1-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}ethanol
CID 44186375
1-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}cyclopropanol
CID 44186376
2-{6-[4-(4-Benzyl-phthalazin-1-yl)-piperazin-1-yl]-pyridin-3-yl}-propane-1,2-diol
CID 44186378
1-Phenyl-4-[4-(pyridin-2-yl)piperazin-1-yl]phthalazine
CID 2953439

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]-methylamino]-3-pyridinyl]propan-2-ol?
The IUPAC name of 2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]-methylamino]-3-pyridinyl]propan-2-ol (CID 127043220) is 2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]-methylamino]-3-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]-methylamino]-3-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]-methylamino]-3-pyridinyl]propan-2-ol is CN(c1ccc(C(C)(C)O)cn1)C1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1.
What is the InChIKey of 2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]-methylamino]-3-pyridinyl]propan-2-ol?
The InChIKey is FYWWVWIQNBFAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O/c1-29(2,35)22-13-14-27(30-20-22)33(3)23-15-17-34(18-16-23)28-25-12-8-7-11-24(25)26(31-32-28)19-21-9-5-4-6-10-21/h4-14,20,23,35H,15-19H2,1-3H3.
What are the key properties of 2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]-methylamino]-3-pyridinyl]propan-2-ol?
2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]-methylamino]-3-pyridinyl]propan-2-ol has a molecular weight of 467.62 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[1-(4-benzylphthalazin-1-yl)piperidin-4-yl]-methylamino]-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 127043220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).