(8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione

C43H60N8O5 — CID 167212269

IUPAC(8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione
SMILESCCn1c(-c2cc(N3CCN4CCOC[C@@H]4C3)cnc2[C@H](C)OC)c2c3cc(ccc31)C1=CCCN(C1)C[C@H](N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIInChI=1S/C43H60N8O5/c1-6-50-38-12-11-29-19-33(38)35(40(50)34-20-31(22-45-39(34)28(2)54-5)49-16-15-48-17-18-55-26-32(48)24-49)21-43(3,4)27-56-42(53)37-10-8-14-51(46-37)41(52)36(44)25-47-13-7-9-30(29)23-47/h9,11-12,19-20,22,28,32,36-37,46H,6-8,10,13-18,21,23-27,44H2,1-5H3/t28-,32-,36-,37-/m0/s1
InChIKeySDNVUSDWOXKVSR-JMULGAAZSA-N
MW769.00 g/mol
LogP3.99
Rot. Bonds5

About (8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione

(8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione (PubChem CID 167212269) has the molecular formula C43H60N8O5 and a molecular weight of 769.00 g/mol. Its IUPAC name is (8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione.

Molecular Properties

Compound Name(8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione
PubChem CID167212269
Molecular FormulaC43H60N8O5
Molecular Weight769.00 g/mol
Exact Mass768.47
IUPAC Name(8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione
SMILESCCn1c(-c2cc(N3CCN4CCOC[C@@H]4C3)cnc2[C@H](C)OC)c2c3cc(ccc31)C1=CCCN(C1)C[C@H](N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIInChI=1S/C43H60N8O5/c1-6-50-38-12-11-29-19-33(38)35(40(50)34-20-31(22-45-39(34)28(2)54-5)49-16-15-48-17-18-55-26-32(48)24-49)21-43(3,4)27-56-42(53)37-10-8-14-51(46-37)41(52)36(44)25-47-13-7-9-30(29)23-47/h9,11-12,19-20,22,28,32,36-37,46H,6-8,10,13-18,21,23-27,44H2,1-5H3/t28-,32-,36-,37-/m0/s1
InChIKeySDNVUSDWOXKVSR-JMULGAAZSA-N
XLogP3.99
TPSA130.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.00
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione?
The IUPAC name of (8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione (CID 167212269) is (8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione.
What is the SMILES notation for (8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione?
The canonical SMILES for (8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione is CCn1c(-c2cc(N3CCN4CCOC[C@@H]4C3)cnc2[C@H](C)OC)c2c3cc(ccc31)C1=CCCN(C1)C[C@H](N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.
What is the InChIKey of (8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione?
The InChIKey is SDNVUSDWOXKVSR-JMULGAAZSA-N. The full InChI is InChI=1S/C43H60N8O5/c1-6-50-38-12-11-29-19-33(38)35(40(50)34-20-31(22-45-39(34)28(2)54-5)49-16-15-48-17-18-55-26-32(48)24-49)21-43(3,4)27-56-42(53)37-10-8-14-51(46-37)41(52)36(44)25-47-13-7-9-30(29)23-47/h9,11-12,19-20,22,28,32,36-37,46H,6-8,10,13-18,21,23-27,44H2,1-5H3/t28-,32-,36-,37-/m0/s1.
What are the key properties of (8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione?
(8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione has a molecular weight of 769.00 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,14S)-21-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-8-amino-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione is sourced from PubChem (CID 167212269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).