2-hydroxy-1-[4-[[10-[6-[(3E)-penta-1,3-dien-3-yl]-3-pyridinyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one

C26H28N6O3 — CID 137098477

IUPAC2-hydroxy-1-[4-[[10-[6-[(3E)-penta-1,3-dien-3-yl]-3-pyridinyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one
SMILESC=C/C(=C\C)c1ccc(-c2cnn3c2nc(OC2CCN(C(=O)C(C)O)CC2)c2cc[nH]c23)cn1
InChIInChI=1S/C26H28N6O3/c1-4-17(5-2)22-7-6-18(14-28-22)21-15-29-32-23-20(8-11-27-23)25(30-24(21)32)35-19-9-12-31(13-10-19)26(34)16(3)33/h4-8,11,14-16,19,27,33H,1,9-10,12-13H2,2-3H3/b17-5+
InChIKeyLDBLUCASBUSYKR-YAXRCOADSA-N
MW472.55 g/mol
LogP3.61
Rot. Bonds6

About 2-hydroxy-1-[4-[[10-[6-[(3E)-penta-1,3-dien-3-yl]-3-pyridinyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one

2-hydroxy-1-[4-[[10-[6-[(3E)-penta-1,3-dien-3-yl]-3-pyridinyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one (PubChem CID 137098477) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[[10-[6-[(3E)-penta-1,3-dien-3-yl]-3-pyridinyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[4-[[10-[6-[(3E)-penta-1,3-dien-3-yl]-3-pyridinyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one
PubChem CID137098477
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name2-hydroxy-1-[4-[[10-[6-[(3E)-penta-1,3-dien-3-yl]-3-pyridinyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one
SMILESC=C/C(=C\C)c1ccc(-c2cnn3c2nc(OC2CCN(C(=O)C(C)O)CC2)c2cc[nH]c23)cn1
InChIInChI=1S/C26H28N6O3/c1-4-17(5-2)22-7-6-18(14-28-22)21-15-29-32-23-20(8-11-27-23)25(30-24(21)32)35-19-9-12-31(13-10-19)26(34)16(3)33/h4-8,11,14-16,19,27,33H,1,9-10,12-13H2,2-3H3/b17-5+
InChIKeyLDBLUCASBUSYKR-YAXRCOADSA-N
XLogP3.61
TPSA108.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[[10-[6-[(3E)-penta-1,3-dien-3-yl]-3-pyridinyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-hydroxy-1-[4-[[10-[6-[(3E)-penta-1,3-dien-3-yl]-3-pyridinyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one (CID 137098477) is 2-hydroxy-1-[4-[[10-[6-[(3E)-penta-1,3-dien-3-yl]-3-pyridinyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-hydroxy-1-[4-[[10-[6-[(3E)-penta-1,3-dien-3-yl]-3-pyridinyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-hydroxy-1-[4-[[10-[6-[(3E)-penta-1,3-dien-3-yl]-3-pyridinyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one is C=C/C(=C\C)c1ccc(-c2cnn3c2nc(OC2CCN(C(=O)C(C)O)CC2)c2cc[nH]c23)cn1.
What is the InChIKey of 2-hydroxy-1-[4-[[10-[6-[(3E)-penta-1,3-dien-3-yl]-3-pyridinyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one?
The InChIKey is LDBLUCASBUSYKR-YAXRCOADSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-4-17(5-2)22-7-6-18(14-28-22)21-15-29-32-23-20(8-11-27-23)25(30-24(21)32)35-19-9-12-31(13-10-19)26(34)16(3)33/h4-8,11,14-16,19,27,33H,1,9-10,12-13H2,2-3H3/b17-5+.
What are the key properties of 2-hydroxy-1-[4-[[10-[6-[(3E)-penta-1,3-dien-3-yl]-3-pyridinyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one?
2-hydroxy-1-[4-[[10-[6-[(3E)-penta-1,3-dien-3-yl]-3-pyridinyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one has a molecular weight of 472.55 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-[[10-[6-[(3E)-penta-1,3-dien-3-yl]-3-pyridinyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 137098477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).