18-(diethylamino)-12-imino-15-oxa-3,11-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,13,16(21),17,19-nonaene-13-carboxamide

C24H23N5O2 — CID 6455095

IUPAC18-(diethylamino)-12-imino-15-oxa-3,11-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,13,16(21),17,19-nonaene-13-carboxamide
SMILES[H]/N=c1/c(C(N)=O)c2c(c3n1Cc1ccccc1N=3)=Cc1ccc(N(CC)CC)cc1O2
InChIInChI=1S/C24H23N5O2/c1-3-28(4-2)16-10-9-14-11-17-21(31-19(14)12-16)20(23(26)30)22(25)29-13-15-7-5-6-8-18(15)27-24(17)29/h5-12,25H,3-4,13H2,1-2H3,(H2,26,30)/b25-22-
InChIKeySCGCMFLZZPDEIQ-LVWGJNHUSA-N
MW413.48 g/mol
LogP2.16
Rot. Bonds4

About 18-(diethylamino)-12-imino-15-oxa-3,11-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,13,16(21),17,19-nonaene-13-carboxamide

18-(diethylamino)-12-imino-15-oxa-3,11-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,13,16(21),17,19-nonaene-13-carboxamide (PubChem CID 6455095) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 18-(diethylamino)-12-imino-15-oxa-3,11-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,13,16(21),17,19-nonaene-13-carboxamide.

Molecular Properties

Compound Name18-(diethylamino)-12-imino-15-oxa-3,11-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,13,16(21),17,19-nonaene-13-carboxamide
PubChem CID6455095
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name18-(diethylamino)-12-imino-15-oxa-3,11-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,13,16(21),17,19-nonaene-13-carboxamide
SMILES[H]/N=c1/c(C(N)=O)c2c(c3n1Cc1ccccc1N=3)=Cc1ccc(N(CC)CC)cc1O2
InChIInChI=1S/C24H23N5O2/c1-3-28(4-2)16-10-9-14-11-17-21(31-19(14)12-16)20(23(26)30)22(25)29-13-15-7-5-6-8-18(15)27-24(17)29/h5-12,25H,3-4,13H2,1-2H3,(H2,26,30)/b25-22-
InChIKeySCGCMFLZZPDEIQ-LVWGJNHUSA-N
XLogP2.16
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze 18-(diethylamino)-12-imino-15-oxa-3,11-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,13,16(21),17,19-nonaene-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(diethylamino)-12-imino-15-oxa-3,11-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,13,16(21),17,19-nonaene-13-carboxamide?
The IUPAC name of 18-(diethylamino)-12-imino-15-oxa-3,11-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,13,16(21),17,19-nonaene-13-carboxamide (CID 6455095) is 18-(diethylamino)-12-imino-15-oxa-3,11-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,13,16(21),17,19-nonaene-13-carboxamide.
What is the SMILES notation for 18-(diethylamino)-12-imino-15-oxa-3,11-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,13,16(21),17,19-nonaene-13-carboxamide?
The canonical SMILES for 18-(diethylamino)-12-imino-15-oxa-3,11-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,13,16(21),17,19-nonaene-13-carboxamide is [H]/N=c1/c(C(N)=O)c2c(c3n1Cc1ccccc1N=3)=Cc1ccc(N(CC)CC)cc1O2.
What is the InChIKey of 18-(diethylamino)-12-imino-15-oxa-3,11-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,13,16(21),17,19-nonaene-13-carboxamide?
The InChIKey is SCGCMFLZZPDEIQ-LVWGJNHUSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-3-28(4-2)16-10-9-14-11-17-21(31-19(14)12-16)20(23(26)30)22(25)29-13-15-7-5-6-8-18(15)27-24(17)29/h5-12,25H,3-4,13H2,1-2H3,(H2,26,30)/b25-22-.
What are the key properties of 18-(diethylamino)-12-imino-15-oxa-3,11-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,13,16(21),17,19-nonaene-13-carboxamide?
18-(diethylamino)-12-imino-15-oxa-3,11-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,13,16(21),17,19-nonaene-13-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(diethylamino)-12-imino-15-oxa-3,11-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,13,16(21),17,19-nonaene-13-carboxamide is sourced from PubChem (CID 6455095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).