ethyl 2-[3-[4-[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate

C42H53N9O4 — CID 167284749

About ethyl 2-[3-[4-[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate

ethyl 2-[3-[4-[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (PubChem CID 167284749) has the molecular formula C42H53N9O4 and a molecular weight of 747.95 g/mol. Its IUPAC name is ethyl 2-[3-[4-[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.

Molecular Properties

• Compound Name: ethyl 2-[3-[4-[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
• PubChem CID: 167284749
• Molecular Formula: C42H53N9O4
• Molecular Weight: 747.95 g/mol
• Exact Mass: 747.42
• IUPAC Name: ethyl 2-[3-[4-[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
• SMILES: CCOC(=O)C(c1cc(N2CCC(CCN3CCC(c4cnc(N5CCc6[nH]c7nnc(-c8ccccc8O)cc7c6[C@@H]5C)nc4)CC3)CC2)no1)C(C)C
• InChI: InChI=1S/C42H53N9O4/c1-5-54-41(53)38(26(2)3)36-23-37(48-55-36)50-19-11-28(12-20-50)10-16-49-17-13-29(14-18-49)30-24-43-42(44-25-30)51-21-15-33-39(27(51)4)32-22-34(46-47-40(32)45-33)31-8-6-7-9-35(31)52/h6-9,22-29,38,52H,5,10-21H2,1-4H3,(H,45,47)/t27-,38?/m0/s1
• InChIKey: XIVKNOQVPCGTNV-ZVENJKCTSA-N
• XLogP: 7.02
• TPSA: 149.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.95
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?

The IUPAC name of ethyl 2-[3-[4-[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (CID 167284749) is ethyl 2-[3-[4-[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.

What is the SMILES notation for ethyl 2-[3-[4-[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?

The canonical SMILES for ethyl 2-[3-[4-[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is CCOC(=O)C(c1cc(N2CCC(CCN3CCC(c4cnc(N5CCc6[nH]c7nnc(-c8ccccc8O)cc7c6[C@@H]5C)nc4)CC3)CC2)no1)C(C)C.

What is the InChIKey of ethyl 2-[3-[4-[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?

The InChIKey is XIVKNOQVPCGTNV-ZVENJKCTSA-N. The full InChI is InChI=1S/C42H53N9O4/c1-5-54-41(53)38(26(2)3)36-23-37(48-55-36)50-19-11-28(12-20-50)10-16-49-17-13-29(14-18-49)30-24-43-42(44-25-30)51-21-15-33-39(27(51)4)32-22-34(46-47-40(32)45-33)31-8-6-7-9-35(31)52/h6-9,22-29,38,52H,5,10-21H2,1-4H3,(H,45,47)/t27-,38?/m0/s1.

What are the key properties of ethyl 2-[3-[4-[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?

ethyl 2-[3-[4-[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate has a molecular weight of 747.95 g/mol, XLogP of 7.02, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[4-[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is sourced from PubChem (CID 167284749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).