(17E)-N,17-dimethyl-10-oxa-2,20,28,29-tetrazatetracyclo[19.7.1.04,9.022,27]nonacosa-1(28),4,6,8,17,21(29),22,24,26-nonaen-19-imine

C26H31N5O — CID 178087474

IUPAC(17E)-N,17-dimethyl-10-oxa-2,20,28,29-tetrazatetracyclo[19.7.1.04,9.022,27]nonacosa-1(28),4,6,8,17,21(29),22,24,26-nonaen-19-imine
SMILESC/N=C1/C=C(\C)CCCCCCOc2ccccc2CNc2nc(c3ccccc3n2)N1
InChIInChI=1S/C26H31N5O/c1-19-11-5-3-4-10-16-32-23-15-9-6-12-20(23)18-28-26-29-22-14-8-7-13-21(22)25(31-26)30-24(17-19)27-2/h6-9,12-15,17H,3-5,10-11,16,18H2,1-2H3,(H2,27,28,29,30,31)/b19-17+
InChIKeyKTXHGTOSGYWQCS-HTXNQAPBSA-N
MW429.57 g/mol
LogP5.97
Rot. Bonds

About (17E)-N,17-dimethyl-10-oxa-2,20,28,29-tetrazatetracyclo[19.7.1.04,9.022,27]nonacosa-1(28),4,6,8,17,21(29),22,24,26-nonaen-19-imine

(17E)-N,17-dimethyl-10-oxa-2,20,28,29-tetrazatetracyclo[19.7.1.04,9.022,27]nonacosa-1(28),4,6,8,17,21(29),22,24,26-nonaen-19-imine (PubChem CID 178087474) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is (17E)-N,17-dimethyl-10-oxa-2,20,28,29-tetrazatetracyclo[19.7.1.04,9.022,27]nonacosa-1(28),4,6,8,17,21(29),22,24,26-nonaen-19-imine.

Molecular Properties

Compound Name(17E)-N,17-dimethyl-10-oxa-2,20,28,29-tetrazatetracyclo[19.7.1.04,9.022,27]nonacosa-1(28),4,6,8,17,21(29),22,24,26-nonaen-19-imine
PubChem CID178087474
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name(17E)-N,17-dimethyl-10-oxa-2,20,28,29-tetrazatetracyclo[19.7.1.04,9.022,27]nonacosa-1(28),4,6,8,17,21(29),22,24,26-nonaen-19-imine
SMILESC/N=C1/C=C(\C)CCCCCCOc2ccccc2CNc2nc(c3ccccc3n2)N1
InChIInChI=1S/C26H31N5O/c1-19-11-5-3-4-10-16-32-23-15-9-6-12-20(23)18-28-26-29-22-14-8-7-13-21(22)25(31-26)30-24(17-19)27-2/h6-9,12-15,17H,3-5,10-11,16,18H2,1-2H3,(H2,27,28,29,30,31)/b19-17+
InChIKeyKTXHGTOSGYWQCS-HTXNQAPBSA-N
XLogP5.97
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (17E)-N,17-dimethyl-10-oxa-2,20,28,29-tetrazatetracyclo[19.7.1.04,9.022,27]nonacosa-1(28),4,6,8,17,21(29),22,24,26-nonaen-19-imine with MolForge

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Related Compounds

7-(methoxymethyl)-17-oxa-2,4,25,27,34-pentazapentacyclo[24.7.1.13,8.018,23.028,33]pentatriaconta-1(34),3,8(35),18,20,22,26,28,30,32-decaene
CID 178087465
(13Z,16E)-N,10,16-trimethyl-2,10,19,27,28-pentazatetracyclo[18.7.1.04,9.021,26]octacosa-1(27),4,6,8,13,16,20(28),21,23,25-decaen-18-imine
CID 178087477
(8Z)-2,4,5,20,22,29-hexazapentacyclo[19.7.1.13,6.013,18.023,28]triaconta-1(29),3,6(30),8,13,15,17,21,23,25,27-undecaene
CID 178087557
2-oxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 153343499
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CID 177381412
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CID 172723174
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Frequently Asked Questions

What is the IUPAC name of (17E)-N,17-dimethyl-10-oxa-2,20,28,29-tetrazatetracyclo[19.7.1.04,9.022,27]nonacosa-1(28),4,6,8,17,21(29),22,24,26-nonaen-19-imine?
The IUPAC name of (17E)-N,17-dimethyl-10-oxa-2,20,28,29-tetrazatetracyclo[19.7.1.04,9.022,27]nonacosa-1(28),4,6,8,17,21(29),22,24,26-nonaen-19-imine (CID 178087474) is (17E)-N,17-dimethyl-10-oxa-2,20,28,29-tetrazatetracyclo[19.7.1.04,9.022,27]nonacosa-1(28),4,6,8,17,21(29),22,24,26-nonaen-19-imine.
What is the SMILES notation for (17E)-N,17-dimethyl-10-oxa-2,20,28,29-tetrazatetracyclo[19.7.1.04,9.022,27]nonacosa-1(28),4,6,8,17,21(29),22,24,26-nonaen-19-imine?
The canonical SMILES for (17E)-N,17-dimethyl-10-oxa-2,20,28,29-tetrazatetracyclo[19.7.1.04,9.022,27]nonacosa-1(28),4,6,8,17,21(29),22,24,26-nonaen-19-imine is C/N=C1/C=C(\C)CCCCCCOc2ccccc2CNc2nc(c3ccccc3n2)N1.
What is the InChIKey of (17E)-N,17-dimethyl-10-oxa-2,20,28,29-tetrazatetracyclo[19.7.1.04,9.022,27]nonacosa-1(28),4,6,8,17,21(29),22,24,26-nonaen-19-imine?
The InChIKey is KTXHGTOSGYWQCS-HTXNQAPBSA-N. The full InChI is InChI=1S/C26H31N5O/c1-19-11-5-3-4-10-16-32-23-15-9-6-12-20(23)18-28-26-29-22-14-8-7-13-21(22)25(31-26)30-24(17-19)27-2/h6-9,12-15,17H,3-5,10-11,16,18H2,1-2H3,(H2,27,28,29,30,31)/b19-17+.
What are the key properties of (17E)-N,17-dimethyl-10-oxa-2,20,28,29-tetrazatetracyclo[19.7.1.04,9.022,27]nonacosa-1(28),4,6,8,17,21(29),22,24,26-nonaen-19-imine?
(17E)-N,17-dimethyl-10-oxa-2,20,28,29-tetrazatetracyclo[19.7.1.04,9.022,27]nonacosa-1(28),4,6,8,17,21(29),22,24,26-nonaen-19-imine has a molecular weight of 429.57 g/mol, XLogP of 5.97, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (17E)-N,17-dimethyl-10-oxa-2,20,28,29-tetrazatetracyclo[19.7.1.04,9.022,27]nonacosa-1(28),4,6,8,17,21(29),22,24,26-nonaen-19-imine is sourced from PubChem (CID 178087474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).