7-[(16Z)-22-oxa-5,7,14,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8,10,12(28),16,23,25-decaen-14-yl]heptan-2-one

C31H38N4O2 — CID 71510875

IUPAC7-[(16Z)-22-oxa-5,7,14,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8,10,12(28),16,23,25-decaen-14-yl]heptan-2-one
SMILESCC(=O)CCCCCN1C/C=C\CCCCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIInChI=1S/C31H38N4O2/c1-25(36)12-6-5-8-20-35-19-7-3-2-4-9-21-37-29-16-11-14-27(23-29)30-17-18-32-31(34-30)33-28-15-10-13-26(22-28)24-35/h3,7,10-11,13-18,22-23H,2,4-6,8-9,12,19-21,24H2,1H3,(H,32,33,34)/b7-3-
InChIKeyXKXGPDJBWQTDSZ-CLTKARDFSA-N
MW498.67 g/mol
LogP6.96
Rot. Bonds6

About 7-[(16Z)-22-oxa-5,7,14,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8,10,12(28),16,23,25-decaen-14-yl]heptan-2-one

7-[(16Z)-22-oxa-5,7,14,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8,10,12(28),16,23,25-decaen-14-yl]heptan-2-one (PubChem CID 71510875) has the molecular formula C31H38N4O2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 7-[(16Z)-22-oxa-5,7,14,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8,10,12(28),16,23,25-decaen-14-yl]heptan-2-one.

Molecular Properties

Compound Name7-[(16Z)-22-oxa-5,7,14,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8,10,12(28),16,23,25-decaen-14-yl]heptan-2-one
PubChem CID71510875
Molecular FormulaC31H38N4O2
Molecular Weight498.67 g/mol
Exact Mass498.30
IUPAC Name7-[(16Z)-22-oxa-5,7,14,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8,10,12(28),16,23,25-decaen-14-yl]heptan-2-one
SMILESCC(=O)CCCCCN1C/C=C\CCCCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIInChI=1S/C31H38N4O2/c1-25(36)12-6-5-8-20-35-19-7-3-2-4-9-21-37-29-16-11-14-27(23-29)30-17-18-32-31(34-30)33-28-15-10-13-26(22-28)24-35/h3,7,10-11,13-18,22-23H,2,4-6,8-9,12,19-21,24H2,1H3,(H,32,33,34)/b7-3-
InChIKeyXKXGPDJBWQTDSZ-CLTKARDFSA-N
XLogP6.96
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-[(16Z)-22-oxa-5,7,14,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8,10,12(28),16,23,25-decaen-14-yl]heptan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(16Z)-22-oxa-5,7,14,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8,10,12(28),16,23,25-decaen-14-yl]heptan-2-one?
The IUPAC name of 7-[(16Z)-22-oxa-5,7,14,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8,10,12(28),16,23,25-decaen-14-yl]heptan-2-one (CID 71510875) is 7-[(16Z)-22-oxa-5,7,14,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8,10,12(28),16,23,25-decaen-14-yl]heptan-2-one.
What is the SMILES notation for 7-[(16Z)-22-oxa-5,7,14,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8,10,12(28),16,23,25-decaen-14-yl]heptan-2-one?
The canonical SMILES for 7-[(16Z)-22-oxa-5,7,14,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8,10,12(28),16,23,25-decaen-14-yl]heptan-2-one is CC(=O)CCCCCN1C/C=C\CCCCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1.
What is the InChIKey of 7-[(16Z)-22-oxa-5,7,14,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8,10,12(28),16,23,25-decaen-14-yl]heptan-2-one?
The InChIKey is XKXGPDJBWQTDSZ-CLTKARDFSA-N. The full InChI is InChI=1S/C31H38N4O2/c1-25(36)12-6-5-8-20-35-19-7-3-2-4-9-21-37-29-16-11-14-27(23-29)30-17-18-32-31(34-30)33-28-15-10-13-26(22-28)24-35/h3,7,10-11,13-18,22-23H,2,4-6,8-9,12,19-21,24H2,1H3,(H,32,33,34)/b7-3-.
What are the key properties of 7-[(16Z)-22-oxa-5,7,14,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8,10,12(28),16,23,25-decaen-14-yl]heptan-2-one?
7-[(16Z)-22-oxa-5,7,14,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8,10,12(28),16,23,25-decaen-14-yl]heptan-2-one has a molecular weight of 498.67 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(16Z)-22-oxa-5,7,14,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8,10,12(28),16,23,25-decaen-14-yl]heptan-2-one is sourced from PubChem (CID 71510875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).