(2Z)-5,6-bis(ethenyl)-3-formyl-N,10-dimethyl-11-oxa-7,14-diazatetracyclo[12.6.1.14,7.015,20]docosa-1(21),2,4(22),5,15,17,19-heptaene-2-carboxamide

C27H29N3O3 — CID 178116143

IUPAC(2Z)-5,6-bis(ethenyl)-3-formyl-N,10-dimethyl-11-oxa-7,14-diazatetracyclo[12.6.1.14,7.015,20]docosa-1(21),2,4(22),5,15,17,19-heptaene-2-carboxamide
SMILESC=Cc1c2cn(c1C=C)CCC(C)OCCn1cc(c3ccccc31)/C(C(=O)NC)=C\2C=O
InChIInChI=1S/C27H29N3O3/c1-5-19-21-15-29(24(19)6-2)12-11-18(3)33-14-13-30-16-22(20-9-7-8-10-25(20)30)26(23(21)17-31)27(32)28-4/h5-10,15-18H,1-2,11-14H2,3-4H3,(H,28,32)/b26-23+
InChIKeyOKRBPSSEENHWFY-WNAAXNPUSA-N
MW443.55 g/mol
LogP4.39
Rot. Bonds4

About (2Z)-5,6-bis(ethenyl)-3-formyl-N,10-dimethyl-11-oxa-7,14-diazatetracyclo[12.6.1.14,7.015,20]docosa-1(21),2,4(22),5,15,17,19-heptaene-2-carboxamide

(2Z)-5,6-bis(ethenyl)-3-formyl-N,10-dimethyl-11-oxa-7,14-diazatetracyclo[12.6.1.14,7.015,20]docosa-1(21),2,4(22),5,15,17,19-heptaene-2-carboxamide (PubChem CID 178116143) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is (2Z)-5,6-bis(ethenyl)-3-formyl-N,10-dimethyl-11-oxa-7,14-diazatetracyclo[12.6.1.14,7.015,20]docosa-1(21),2,4(22),5,15,17,19-heptaene-2-carboxamide.

Molecular Properties

Compound Name(2Z)-5,6-bis(ethenyl)-3-formyl-N,10-dimethyl-11-oxa-7,14-diazatetracyclo[12.6.1.14,7.015,20]docosa-1(21),2,4(22),5,15,17,19-heptaene-2-carboxamide
PubChem CID178116143
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name(2Z)-5,6-bis(ethenyl)-3-formyl-N,10-dimethyl-11-oxa-7,14-diazatetracyclo[12.6.1.14,7.015,20]docosa-1(21),2,4(22),5,15,17,19-heptaene-2-carboxamide
SMILESC=Cc1c2cn(c1C=C)CCC(C)OCCn1cc(c3ccccc31)/C(C(=O)NC)=C\2C=O
InChIInChI=1S/C27H29N3O3/c1-5-19-21-15-29(24(19)6-2)12-11-18(3)33-14-13-30-16-22(20-9-7-8-10-25(20)30)26(23(21)17-31)27(32)28-4/h5-10,15-18H,1-2,11-14H2,3-4H3,(H,28,32)/b26-23+
InChIKeyOKRBPSSEENHWFY-WNAAXNPUSA-N
XLogP4.39
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2Z)-5,6-bis(ethenyl)-3-formyl-N,10-dimethyl-11-oxa-7,14-diazatetracyclo[12.6.1.14,7.015,20]docosa-1(21),2,4(22),5,15,17,19-heptaene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-5,6-bis(ethenyl)-3-formyl-N,10-dimethyl-11-oxa-7,14-diazatetracyclo[12.6.1.14,7.015,20]docosa-1(21),2,4(22),5,15,17,19-heptaene-2-carboxamide?
The IUPAC name of (2Z)-5,6-bis(ethenyl)-3-formyl-N,10-dimethyl-11-oxa-7,14-diazatetracyclo[12.6.1.14,7.015,20]docosa-1(21),2,4(22),5,15,17,19-heptaene-2-carboxamide (CID 178116143) is (2Z)-5,6-bis(ethenyl)-3-formyl-N,10-dimethyl-11-oxa-7,14-diazatetracyclo[12.6.1.14,7.015,20]docosa-1(21),2,4(22),5,15,17,19-heptaene-2-carboxamide.
What is the SMILES notation for (2Z)-5,6-bis(ethenyl)-3-formyl-N,10-dimethyl-11-oxa-7,14-diazatetracyclo[12.6.1.14,7.015,20]docosa-1(21),2,4(22),5,15,17,19-heptaene-2-carboxamide?
The canonical SMILES for (2Z)-5,6-bis(ethenyl)-3-formyl-N,10-dimethyl-11-oxa-7,14-diazatetracyclo[12.6.1.14,7.015,20]docosa-1(21),2,4(22),5,15,17,19-heptaene-2-carboxamide is C=Cc1c2cn(c1C=C)CCC(C)OCCn1cc(c3ccccc31)/C(C(=O)NC)=C\2C=O.
What is the InChIKey of (2Z)-5,6-bis(ethenyl)-3-formyl-N,10-dimethyl-11-oxa-7,14-diazatetracyclo[12.6.1.14,7.015,20]docosa-1(21),2,4(22),5,15,17,19-heptaene-2-carboxamide?
The InChIKey is OKRBPSSEENHWFY-WNAAXNPUSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-5-19-21-15-29(24(19)6-2)12-11-18(3)33-14-13-30-16-22(20-9-7-8-10-25(20)30)26(23(21)17-31)27(32)28-4/h5-10,15-18H,1-2,11-14H2,3-4H3,(H,28,32)/b26-23+.
What are the key properties of (2Z)-5,6-bis(ethenyl)-3-formyl-N,10-dimethyl-11-oxa-7,14-diazatetracyclo[12.6.1.14,7.015,20]docosa-1(21),2,4(22),5,15,17,19-heptaene-2-carboxamide?
(2Z)-5,6-bis(ethenyl)-3-formyl-N,10-dimethyl-11-oxa-7,14-diazatetracyclo[12.6.1.14,7.015,20]docosa-1(21),2,4(22),5,15,17,19-heptaene-2-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5,6-bis(ethenyl)-3-formyl-N,10-dimethyl-11-oxa-7,14-diazatetracyclo[12.6.1.14,7.015,20]docosa-1(21),2,4(22),5,15,17,19-heptaene-2-carboxamide is sourced from PubChem (CID 178116143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).