3-[(Z)-2-aminoethenyl]-5-methylidene-12,19-dioxa-2,4,6,15-tetrazatricyclo[18.3.1.17,11]pentacosa-1(24),3,7(25),8,10,20,22-heptaen-14-one

C22H25N5O3 — CID 173483172

IUPAC3-[(Z)-2-aminoethenyl]-5-methylidene-12,19-dioxa-2,4,6,15-tetrazatricyclo[18.3.1.17,11]pentacosa-1(24),3,7(25),8,10,20,22-heptaen-14-one
SMILESC=C1N=C(/C=C\N)Nc2cccc(c2)OCCCNC(=O)COc2cccc(c2)N1
InChIInChI=1S/C22H25N5O3/c1-16-25-17-5-2-8-20(13-17)30-15-22(28)24-11-4-12-29-19-7-3-6-18(14-19)27-21(26-16)9-10-23/h2-3,5-10,13-14,25H,1,4,11-12,15,23H2,(H,24,28)(H,26,27)/b10-9-
InChIKeyCZWKIWFYQCJESC-KTKRTIGZSA-N
MW407.47 g/mol
LogP2.83
Rot. Bonds1

About 3-[(Z)-2-aminoethenyl]-5-methylidene-12,19-dioxa-2,4,6,15-tetrazatricyclo[18.3.1.17,11]pentacosa-1(24),3,7(25),8,10,20,22-heptaen-14-one

3-[(Z)-2-aminoethenyl]-5-methylidene-12,19-dioxa-2,4,6,15-tetrazatricyclo[18.3.1.17,11]pentacosa-1(24),3,7(25),8,10,20,22-heptaen-14-one (PubChem CID 173483172) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[(Z)-2-aminoethenyl]-5-methylidene-12,19-dioxa-2,4,6,15-tetrazatricyclo[18.3.1.17,11]pentacosa-1(24),3,7(25),8,10,20,22-heptaen-14-one.

Molecular Properties

Compound Name3-[(Z)-2-aminoethenyl]-5-methylidene-12,19-dioxa-2,4,6,15-tetrazatricyclo[18.3.1.17,11]pentacosa-1(24),3,7(25),8,10,20,22-heptaen-14-one
PubChem CID173483172
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name3-[(Z)-2-aminoethenyl]-5-methylidene-12,19-dioxa-2,4,6,15-tetrazatricyclo[18.3.1.17,11]pentacosa-1(24),3,7(25),8,10,20,22-heptaen-14-one
SMILESC=C1N=C(/C=C\N)Nc2cccc(c2)OCCCNC(=O)COc2cccc(c2)N1
InChIInChI=1S/C22H25N5O3/c1-16-25-17-5-2-8-20(13-17)30-15-22(28)24-11-4-12-29-19-7-3-6-18(14-19)27-21(26-16)9-10-23/h2-3,5-10,13-14,25H,1,4,11-12,15,23H2,(H,24,28)(H,26,27)/b10-9-
InChIKeyCZWKIWFYQCJESC-KTKRTIGZSA-N
XLogP2.83
TPSA110.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[(Z)-2-aminoethenyl]-5-methylidene-12,19-dioxa-2,4,6,15-tetrazatricyclo[18.3.1.17,11]pentacosa-1(24),3,7(25),8,10,20,22-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-aminoethenyl]-5-methylidene-12,19-dioxa-2,4,6,15-tetrazatricyclo[18.3.1.17,11]pentacosa-1(24),3,7(25),8,10,20,22-heptaen-14-one?
The IUPAC name of 3-[(Z)-2-aminoethenyl]-5-methylidene-12,19-dioxa-2,4,6,15-tetrazatricyclo[18.3.1.17,11]pentacosa-1(24),3,7(25),8,10,20,22-heptaen-14-one (CID 173483172) is 3-[(Z)-2-aminoethenyl]-5-methylidene-12,19-dioxa-2,4,6,15-tetrazatricyclo[18.3.1.17,11]pentacosa-1(24),3,7(25),8,10,20,22-heptaen-14-one.
What is the SMILES notation for 3-[(Z)-2-aminoethenyl]-5-methylidene-12,19-dioxa-2,4,6,15-tetrazatricyclo[18.3.1.17,11]pentacosa-1(24),3,7(25),8,10,20,22-heptaen-14-one?
The canonical SMILES for 3-[(Z)-2-aminoethenyl]-5-methylidene-12,19-dioxa-2,4,6,15-tetrazatricyclo[18.3.1.17,11]pentacosa-1(24),3,7(25),8,10,20,22-heptaen-14-one is C=C1N=C(/C=C\N)Nc2cccc(c2)OCCCNC(=O)COc2cccc(c2)N1.
What is the InChIKey of 3-[(Z)-2-aminoethenyl]-5-methylidene-12,19-dioxa-2,4,6,15-tetrazatricyclo[18.3.1.17,11]pentacosa-1(24),3,7(25),8,10,20,22-heptaen-14-one?
The InChIKey is CZWKIWFYQCJESC-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-16-25-17-5-2-8-20(13-17)30-15-22(28)24-11-4-12-29-19-7-3-6-18(14-19)27-21(26-16)9-10-23/h2-3,5-10,13-14,25H,1,4,11-12,15,23H2,(H,24,28)(H,26,27)/b10-9-.
What are the key properties of 3-[(Z)-2-aminoethenyl]-5-methylidene-12,19-dioxa-2,4,6,15-tetrazatricyclo[18.3.1.17,11]pentacosa-1(24),3,7(25),8,10,20,22-heptaen-14-one?
3-[(Z)-2-aminoethenyl]-5-methylidene-12,19-dioxa-2,4,6,15-tetrazatricyclo[18.3.1.17,11]pentacosa-1(24),3,7(25),8,10,20,22-heptaen-14-one has a molecular weight of 407.47 g/mol, XLogP of 2.83, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-aminoethenyl]-5-methylidene-12,19-dioxa-2,4,6,15-tetrazatricyclo[18.3.1.17,11]pentacosa-1(24),3,7(25),8,10,20,22-heptaen-14-one is sourced from PubChem (CID 173483172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).