[2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-pyridinyl]-[4-[(3-ethynylpyrazol-1-yl)methyl]-4-phosphanylpiperidin-1-yl]methanone

C23H26N5OP — CID 170152700

IUPAC[2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-pyridinyl]-[4-[(3-ethynylpyrazol-1-yl)methyl]-4-phosphanylpiperidin-1-yl]methanone
SMILESC#Cc1ccn(CC2(P)CCN(C(=O)c3cccnc3C(=C/C=C)/N=C/C)CC2)n1
InChIInChI=1S/C23H26N5OP/c1-4-8-20(24-6-3)21-19(9-7-13-25-21)22(29)27-15-11-23(30,12-16-27)17-28-14-10-18(5-2)26-28/h2,4,6-10,13-14H,1,11-12,15-17,30H2,3H3/b20-8-,24-6+
InChIKeyBJROXCXPCXGABL-JICDXQKSSA-N
MW419.47 g/mol
LogP3.43
Rot. Bonds6

About [2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-pyridinyl]-[4-[(3-ethynylpyrazol-1-yl)methyl]-4-phosphanylpiperidin-1-yl]methanone

[2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-pyridinyl]-[4-[(3-ethynylpyrazol-1-yl)methyl]-4-phosphanylpiperidin-1-yl]methanone (PubChem CID 170152700) has the molecular formula C23H26N5OP and a molecular weight of 419.47 g/mol. Its IUPAC name is [2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-pyridinyl]-[4-[(3-ethynylpyrazol-1-yl)methyl]-4-phosphanylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-pyridinyl]-[4-[(3-ethynylpyrazol-1-yl)methyl]-4-phosphanylpiperidin-1-yl]methanone
PubChem CID170152700
Molecular FormulaC23H26N5OP
Molecular Weight419.47 g/mol
Exact Mass419.19
IUPAC Name[2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-pyridinyl]-[4-[(3-ethynylpyrazol-1-yl)methyl]-4-phosphanylpiperidin-1-yl]methanone
SMILESC#Cc1ccn(CC2(P)CCN(C(=O)c3cccnc3C(=C/C=C)/N=C/C)CC2)n1
InChIInChI=1S/C23H26N5OP/c1-4-8-20(24-6-3)21-19(9-7-13-25-21)22(29)27-15-11-23(30,12-16-27)17-28-14-10-18(5-2)26-28/h2,4,6-10,13-14H,1,11-12,15-17,30H2,3H3/b20-8-,24-6+
InChIKeyBJROXCXPCXGABL-JICDXQKSSA-N
XLogP3.43
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-pyridinyl]-[4-[(3-ethynylpyrazol-1-yl)methyl]-4-phosphanylpiperidin-1-yl]methanone?
The IUPAC name of [2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-pyridinyl]-[4-[(3-ethynylpyrazol-1-yl)methyl]-4-phosphanylpiperidin-1-yl]methanone (CID 170152700) is [2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-pyridinyl]-[4-[(3-ethynylpyrazol-1-yl)methyl]-4-phosphanylpiperidin-1-yl]methanone.
What is the SMILES notation for [2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-pyridinyl]-[4-[(3-ethynylpyrazol-1-yl)methyl]-4-phosphanylpiperidin-1-yl]methanone?
The canonical SMILES for [2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-pyridinyl]-[4-[(3-ethynylpyrazol-1-yl)methyl]-4-phosphanylpiperidin-1-yl]methanone is C#Cc1ccn(CC2(P)CCN(C(=O)c3cccnc3C(=C/C=C)/N=C/C)CC2)n1.
What is the InChIKey of [2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-pyridinyl]-[4-[(3-ethynylpyrazol-1-yl)methyl]-4-phosphanylpiperidin-1-yl]methanone?
The InChIKey is BJROXCXPCXGABL-JICDXQKSSA-N. The full InChI is InChI=1S/C23H26N5OP/c1-4-8-20(24-6-3)21-19(9-7-13-25-21)22(29)27-15-11-23(30,12-16-27)17-28-14-10-18(5-2)26-28/h2,4,6-10,13-14H,1,11-12,15-17,30H2,3H3/b20-8-,24-6+.
What are the key properties of [2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-pyridinyl]-[4-[(3-ethynylpyrazol-1-yl)methyl]-4-phosphanylpiperidin-1-yl]methanone?
[2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-pyridinyl]-[4-[(3-ethynylpyrazol-1-yl)methyl]-4-phosphanylpiperidin-1-yl]methanone has a molecular weight of 419.47 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-pyridinyl]-[4-[(3-ethynylpyrazol-1-yl)methyl]-4-phosphanylpiperidin-1-yl]methanone is sourced from PubChem (CID 170152700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).