2-[6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]propan-2-ol

C27H29N5O — CID 127043210

IUPAC2-[6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccc(NC2CCN(c3nnc(Cc4ccccc4)c4ccccc34)C2)nc1
InChIInChI=1S/C27H29N5O/c1-27(2,33)20-12-13-25(28-17-20)29-21-14-15-32(18-21)26-23-11-7-6-10-22(23)24(30-31-26)16-19-8-4-3-5-9-19/h3-13,17,21,33H,14-16,18H2,1-2H3,(H,28,29)
InChIKeyWBEZWGMWHLOPON-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.53
Rot. Bonds6

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

2-[6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]propan-2-ol (PubChem CID 127043210) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]propan-2-ol
PubChem CID127043210
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name2-[6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccc(NC2CCN(c3nnc(Cc4ccccc4)c4ccccc34)C2)nc1
InChIInChI=1S/C27H29N5O/c1-27(2,33)20-12-13-25(28-17-20)29-21-14-15-32(18-21)26-23-11-7-6-10-22(23)24(30-31-26)16-19-8-4-3-5-9-19/h3-13,17,21,33H,14-16,18H2,1-2H3,(H,28,29)
InChIKeyWBEZWGMWHLOPON-UHFFFAOYSA-N
XLogP4.53
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]propan-2-ol?
The IUPAC name of 2-[6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]propan-2-ol (CID 127043210) is 2-[6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]propan-2-ol is CC(C)(O)c1ccc(NC2CCN(c3nnc(Cc4ccccc4)c4ccccc34)C2)nc1.
What is the InChIKey of 2-[6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]propan-2-ol?
The InChIKey is WBEZWGMWHLOPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-27(2,33)20-12-13-25(28-17-20)29-21-14-15-32(18-21)26-23-11-7-6-10-22(23)24(30-31-26)16-19-8-4-3-5-9-19/h3-13,17,21,33H,14-16,18H2,1-2H3,(H,28,29).
What are the key properties of 2-[6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]propan-2-ol?
2-[6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]propan-2-ol has a molecular weight of 439.56 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[1-(4-benzylphthalazin-1-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 127043210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).