11-hydroxy-10-oxo-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,9,20,21-tetrazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-18-carboxamide

C27H36N8O3 — CID 161488587

IUPAC11-hydroxy-10-oxo-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,9,20,21-tetrazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-18-carboxamide
SMILESO=C(NCc1ccc(-n2cccn2)nc1)c1cnc2nc1CCCCCC(O)C(=O)NCCCCCCN2
InChIInChI=1S/C27H36N8O3/c36-23-10-5-3-4-9-22-21(19-32-27(34-22)29-14-7-2-1-6-13-28-26(23)38)25(37)31-18-20-11-12-24(30-17-20)35-16-8-15-33-35/h8,11-12,15-17,19,23,36H,1-7,9-10,13-14,18H2,(H,28,38)(H,31,37)(H,29,32,34)
InChIKeyIVYHENNTHMFBNZ-UHFFFAOYSA-N
MW520.64 g/mol
LogP2.55
Rot. Bonds4

About 11-hydroxy-10-oxo-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,9,20,21-tetrazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-18-carboxamide

11-hydroxy-10-oxo-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,9,20,21-tetrazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-18-carboxamide (PubChem CID 161488587) has the molecular formula C27H36N8O3 and a molecular weight of 520.64 g/mol. Its IUPAC name is 11-hydroxy-10-oxo-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,9,20,21-tetrazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-18-carboxamide.

Molecular Properties

Compound Name11-hydroxy-10-oxo-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,9,20,21-tetrazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-18-carboxamide
PubChem CID161488587
Molecular FormulaC27H36N8O3
Molecular Weight520.64 g/mol
Exact Mass520.29
IUPAC Name11-hydroxy-10-oxo-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,9,20,21-tetrazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-18-carboxamide
SMILESO=C(NCc1ccc(-n2cccn2)nc1)c1cnc2nc1CCCCCC(O)C(=O)NCCCCCCN2
InChIInChI=1S/C27H36N8O3/c36-23-10-5-3-4-9-22-21(19-32-27(34-22)29-14-7-2-1-6-13-28-26(23)38)25(37)31-18-20-11-12-24(30-17-20)35-16-8-15-33-35/h8,11-12,15-17,19,23,36H,1-7,9-10,13-14,18H2,(H,28,38)(H,31,37)(H,29,32,34)
InChIKeyIVYHENNTHMFBNZ-UHFFFAOYSA-N
XLogP2.55
TPSA146.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 11-hydroxy-10-oxo-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,9,20,21-tetrazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-18-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-10-oxo-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,9,20,21-tetrazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-18-carboxamide?
The IUPAC name of 11-hydroxy-10-oxo-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,9,20,21-tetrazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-18-carboxamide (CID 161488587) is 11-hydroxy-10-oxo-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,9,20,21-tetrazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-18-carboxamide.
What is the SMILES notation for 11-hydroxy-10-oxo-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,9,20,21-tetrazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-18-carboxamide?
The canonical SMILES for 11-hydroxy-10-oxo-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,9,20,21-tetrazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-18-carboxamide is O=C(NCc1ccc(-n2cccn2)nc1)c1cnc2nc1CCCCCC(O)C(=O)NCCCCCCN2.
What is the InChIKey of 11-hydroxy-10-oxo-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,9,20,21-tetrazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-18-carboxamide?
The InChIKey is IVYHENNTHMFBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O3/c36-23-10-5-3-4-9-22-21(19-32-27(34-22)29-14-7-2-1-6-13-28-26(23)38)25(37)31-18-20-11-12-24(30-17-20)35-16-8-15-33-35/h8,11-12,15-17,19,23,36H,1-7,9-10,13-14,18H2,(H,28,38)(H,31,37)(H,29,32,34).
What are the key properties of 11-hydroxy-10-oxo-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,9,20,21-tetrazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-18-carboxamide?
11-hydroxy-10-oxo-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,9,20,21-tetrazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-18-carboxamide has a molecular weight of 520.64 g/mol, XLogP of 2.55, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-10-oxo-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,9,20,21-tetrazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-18-carboxamide is sourced from PubChem (CID 161488587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).