16-amino-7-oxa-1,8,11,18-tetrazapentacyclo[17.2.2.212,15.16,9.03,5]hexacosa-6(26),8,12(25),13,15(24)-pentaene-10,17-dione;5-cyclopropyl-N-[[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]-piperidin-4-ylmethyl]-1,2-oxazole-3-carboxamide

C₄₇H₅₄N₁₀O₆ — CID 145039797

About 16-amino-7-oxa-1,8,11,18-tetrazapentacyclo[17.2.2.212,15.16,9.03,5]hexacosa-6(26),8,12(25),13,15(24)-pentaene-10,17-dione;5-cyclopropyl-N-[[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]-piperidin-4-ylmethyl]-1,2-oxazole-3-carboxamide

16-amino-7-oxa-1,8,11,18-tetrazapentacyclo[17.2.2.212,15.16,9.03,5]hexacosa-6(26),8,12(25),13,15(24)-pentaene-10,17-dione;5-cyclopropyl-N-[[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]-piperidin-4-ylmethyl]-1,2-oxazole-3-carboxamide (PubChem CID 145039797) has the molecular formula C₄₇H₅₄N₁₀O₆ and a molecular weight of 855.01 g/mol. Its IUPAC name is 16-amino-7-oxa-1,8,11,18-tetrazapentacyclo[17.2.2.212,15.16,9.03,5]hexacosa-6(26),8,12(25),13,15(24)-pentaene-10,17-dione;5-cyclopropyl-N-[[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]-piperidin-4-ylmethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 16-amino-7-oxa-1,8,11,18-tetrazapentacyclo[17.2.2.212,15.16,9.03,5]hexacosa-6(26),8,12(25),13,15(24)-pentaene-10,17-dione;5-cyclopropyl-N-[[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]-piperidin-4-ylmethyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 145039797
• Molecular Formula: C₄₇H₅₄N₁₀O₆
• Molecular Weight: 855.01 g/mol
• Exact Mass: 854.42
• IUPAC Name: 16-amino-7-oxa-1,8,11,18-tetrazapentacyclo[17.2.2.212,15.16,9.03,5]hexacosa-6(26),8,12(25),13,15(24)-pentaene-10,17-dione;5-cyclopropyl-N-[[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]-piperidin-4-ylmethyl]-1,2-oxazole-3-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cccc(C(NC(=O)c3cc(C4CC4)on3)C3CCNCC3)c2)cn1.NC1C(=O)NC2CCN(CC2)CC2CC2c2cc(no2)C(=O)Nc2ccc1cc2
• InChI: InChI=1S/C26H29N5O3.C21H25N5O3/c1-16-5-8-21(15-28-16)29-25(32)20-4-2-3-19(13-20)24(18-9-11-27-12-10-18)30-26(33)22-14-23(34-31-22)17-6-7-17;22-19-12-1-3-14(4-2-12)23-20(27)17-10-18(29-25-17)16-9-13(16)11-26-7-5-15(6-8-26)24-21(19)28/h2-5,8,13-15,17-18,24,27H,6-7,9-12H2,1H3,(H,29,32)(H,30,33);1-4,10,13,15-16,19H,5-9,11,22H2,(H,23,27)(H,24,28)
• InChIKey: HTIZHUSKXNSGHW-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 222.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	855.01
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 16-amino-7-oxa-1,8,11,18-tetrazapentacyclo[17.2.2.212,15.16,9.03,5]hexacosa-6(26),8,12(25),13,15(24)-pentaene-10,17-dione;5-cyclopropyl-N-[[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]-piperidin-4-ylmethyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 16-amino-7-oxa-1,8,11,18-tetrazapentacyclo[17.2.2.212,15.16,9.03,5]hexacosa-6(26),8,12(25),13,15(24)-pentaene-10,17-dione;5-cyclopropyl-N-[[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]-piperidin-4-ylmethyl]-1,2-oxazole-3-carboxamide (CID 145039797) is 16-amino-7-oxa-1,8,11,18-tetrazapentacyclo[17.2.2.212,15.16,9.03,5]hexacosa-6(26),8,12(25),13,15(24)-pentaene-10,17-dione;5-cyclopropyl-N-[[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]-piperidin-4-ylmethyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 16-amino-7-oxa-1,8,11,18-tetrazapentacyclo[17.2.2.212,15.16,9.03,5]hexacosa-6(26),8,12(25),13,15(24)-pentaene-10,17-dione;5-cyclopropyl-N-[[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]-piperidin-4-ylmethyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 16-amino-7-oxa-1,8,11,18-tetrazapentacyclo[17.2.2.212,15.16,9.03,5]hexacosa-6(26),8,12(25),13,15(24)-pentaene-10,17-dione;5-cyclopropyl-N-[[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]-piperidin-4-ylmethyl]-1,2-oxazole-3-carboxamide is Cc1ccc(NC(=O)c2cccc(C(NC(=O)c3cc(C4CC4)on3)C3CCNCC3)c2)cn1.NC1C(=O)NC2CCN(CC2)CC2CC2c2cc(no2)C(=O)Nc2ccc1cc2.

What is the InChIKey of 16-amino-7-oxa-1,8,11,18-tetrazapentacyclo[17.2.2.212,15.16,9.03,5]hexacosa-6(26),8,12(25),13,15(24)-pentaene-10,17-dione;5-cyclopropyl-N-[[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]-piperidin-4-ylmethyl]-1,2-oxazole-3-carboxamide?

The InChIKey is HTIZHUSKXNSGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3.C21H25N5O3/c1-16-5-8-21(15-28-16)29-25(32)20-4-2-3-19(13-20)24(18-9-11-27-12-10-18)30-26(33)22-14-23(34-31-22)17-6-7-17;22-19-12-1-3-14(4-2-12)23-20(27)17-10-18(29-25-17)16-9-13(16)11-26-7-5-15(6-8-26)24-21(19)28/h2-5,8,13-15,17-18,24,27H,6-7,9-12H2,1H3,(H,29,32)(H,30,33);1-4,10,13,15-16,19H,5-9,11,22H2,(H,23,27)(H,24,28).

What are the key properties of 16-amino-7-oxa-1,8,11,18-tetrazapentacyclo[17.2.2.212,15.16,9.03,5]hexacosa-6(26),8,12(25),13,15(24)-pentaene-10,17-dione;5-cyclopropyl-N-[[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]-piperidin-4-ylmethyl]-1,2-oxazole-3-carboxamide?

16-amino-7-oxa-1,8,11,18-tetrazapentacyclo[17.2.2.212,15.16,9.03,5]hexacosa-6(26),8,12(25),13,15(24)-pentaene-10,17-dione;5-cyclopropyl-N-[[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]-piperidin-4-ylmethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 855.01 g/mol, XLogP of 5.60, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 16-amino-7-oxa-1,8,11,18-tetrazapentacyclo[17.2.2.212,15.16,9.03,5]hexacosa-6(26),8,12(25),13,15(24)-pentaene-10,17-dione;5-cyclopropyl-N-[[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]-piperidin-4-ylmethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 145039797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145039797 — identifiers, structure, computed properties (public domain)

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