(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone

C32H42N6O5 — CID 72694499

About (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone

(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone (PubChem CID 72694499) has the molecular formula C32H42N6O5 and a molecular weight of 590.73 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone.

Molecular Properties

• Compound Name: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone
• PubChem CID: 72694499
• Molecular Formula: C32H42N6O5
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.32
• IUPAC Name: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone
• SMILES: CC(C)[C@@H]1NC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCNCC2
• InChI: InChI=1S/C32H42N6O5/c1-19(2)27-28(39)34-20(3)29(40)38-17-5-6-25(37-38)30(41)43-21(4)24-10-9-23-8-7-22(18-26(23)35-24)11-12-32(31(42)36-27)13-15-33-16-14-32/h7-12,18-21,25,27,33,37H,5-6,13-17H2,1-4H3,(H,34,39)(H,36,42)/b12-11+/t20-,21+,25-,27-/m0/s1
• InChIKey: VLMXFTVJDLZBJC-OMCJITFHSA-N
• XLogP: 2.38
• TPSA: 141.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone?

The IUPAC name of (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone (CID 72694499) is (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone.

What is the SMILES notation for (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone?

The canonical SMILES for (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone is CC(C)[C@@H]1NC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCNCC2.

What is the InChIKey of (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone?

The InChIKey is VLMXFTVJDLZBJC-OMCJITFHSA-N. The full InChI is InChI=1S/C32H42N6O5/c1-19(2)27-28(39)34-20(3)29(40)38-17-5-6-25(37-38)30(41)43-21(4)24-10-9-23-8-7-22(18-26(23)35-24)11-12-32(31(42)36-27)13-15-33-16-14-32/h7-12,18-21,25,27,33,37H,5-6,13-17H2,1-4H3,(H,34,39)(H,36,42)/b12-11+/t20-,21+,25-,27-/m0/s1.

What are the key properties of (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone?

(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone has a molecular weight of 590.73 g/mol, XLogP of 2.38, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone is sourced from PubChem (CID 72694499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).