3-[5,19-bis(ethenyl)-4,9,18-trimethyl-15-prop-1-en-2-yl-2-oxa-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),3(22),4,6,8,10,12,14,16,18-decaen-10-yl]propanoic acid;iron

C30H30FeN4O3 — CID 87486205

IUPAC3-[5,19-bis(ethenyl)-4,9,18-trimethyl-15-prop-1-en-2-yl-2-oxa-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),3(22),4,6,8,10,12,14,16,18-decaen-10-yl]propanoic acid;iron
SMILESC=CC1=C(C)c2nc1cc1[nH]c(ccnc(C(=C)C)cc3nc(o2)C(C=C)=C3C)c(CCC(=O)O)c1C.[Fe]
InChIInChI=1S/C30H30N4O3.Fe/c1-8-20-19(7)29-34-27(20)15-25-18(6)22(10-11-28(35)36)23(32-25)12-13-31-24(16(3)4)14-26-17(5)21(9-2)30(33-26)37-29;/h8-9,12-15,32H,1-3,10-11H2,4-7H3,(H,35,36);/b13-12-,26-14-,27-15+,31-24-;
InChIKeyATNLBHIVBLZXJC-MGMRSFSJSA-N
MW550.44 g/mol
LogP6.97
Rot. Bonds6

About 3-[5,19-bis(ethenyl)-4,9,18-trimethyl-15-prop-1-en-2-yl-2-oxa-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),3(22),4,6,8,10,12,14,16,18-decaen-10-yl]propanoic acid;iron

3-[5,19-bis(ethenyl)-4,9,18-trimethyl-15-prop-1-en-2-yl-2-oxa-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),3(22),4,6,8,10,12,14,16,18-decaen-10-yl]propanoic acid;iron (PubChem CID 87486205) has the molecular formula C30H30FeN4O3 and a molecular weight of 550.44 g/mol. Its IUPAC name is 3-[5,19-bis(ethenyl)-4,9,18-trimethyl-15-prop-1-en-2-yl-2-oxa-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),3(22),4,6,8,10,12,14,16,18-decaen-10-yl]propanoic acid;iron.

Molecular Properties

Compound Name3-[5,19-bis(ethenyl)-4,9,18-trimethyl-15-prop-1-en-2-yl-2-oxa-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),3(22),4,6,8,10,12,14,16,18-decaen-10-yl]propanoic acid;iron
PubChem CID87486205
Molecular FormulaC30H30FeN4O3
Molecular Weight550.44 g/mol
Exact Mass550.17
IUPAC Name3-[5,19-bis(ethenyl)-4,9,18-trimethyl-15-prop-1-en-2-yl-2-oxa-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),3(22),4,6,8,10,12,14,16,18-decaen-10-yl]propanoic acid;iron
SMILESC=CC1=C(C)c2nc1cc1[nH]c(ccnc(C(=C)C)cc3nc(o2)C(C=C)=C3C)c(CCC(=O)O)c1C.[Fe]
InChIInChI=1S/C30H30N4O3.Fe/c1-8-20-19(7)29-34-27(20)15-25-18(6)22(10-11-28(35)36)23(32-25)12-13-31-24(16(3)4)14-26-17(5)21(9-2)30(33-26)37-29;/h8-9,12-15,32H,1-3,10-11H2,4-7H3,(H,35,36);/b13-12-,26-14-,27-15+,31-24-;
InChIKeyATNLBHIVBLZXJC-MGMRSFSJSA-N
XLogP6.97
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.44
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5,19-bis(ethenyl)-4,9,18-trimethyl-15-prop-1-en-2-yl-2-oxa-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),3(22),4,6,8,10,12,14,16,18-decaen-10-yl]propanoic acid;iron with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5,19-bis(ethenyl)-4,9,18-trimethyl-15-prop-1-en-2-yl-2-oxa-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),3(22),4,6,8,10,12,14,16,18-decaen-10-yl]propanoic acid;iron?
The IUPAC name of 3-[5,19-bis(ethenyl)-4,9,18-trimethyl-15-prop-1-en-2-yl-2-oxa-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),3(22),4,6,8,10,12,14,16,18-decaen-10-yl]propanoic acid;iron (CID 87486205) is 3-[5,19-bis(ethenyl)-4,9,18-trimethyl-15-prop-1-en-2-yl-2-oxa-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),3(22),4,6,8,10,12,14,16,18-decaen-10-yl]propanoic acid;iron.
What is the SMILES notation for 3-[5,19-bis(ethenyl)-4,9,18-trimethyl-15-prop-1-en-2-yl-2-oxa-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),3(22),4,6,8,10,12,14,16,18-decaen-10-yl]propanoic acid;iron?
The canonical SMILES for 3-[5,19-bis(ethenyl)-4,9,18-trimethyl-15-prop-1-en-2-yl-2-oxa-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),3(22),4,6,8,10,12,14,16,18-decaen-10-yl]propanoic acid;iron is C=CC1=C(C)c2nc1cc1[nH]c(ccnc(C(=C)C)cc3nc(o2)C(C=C)=C3C)c(CCC(=O)O)c1C.[Fe].
What is the InChIKey of 3-[5,19-bis(ethenyl)-4,9,18-trimethyl-15-prop-1-en-2-yl-2-oxa-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),3(22),4,6,8,10,12,14,16,18-decaen-10-yl]propanoic acid;iron?
The InChIKey is ATNLBHIVBLZXJC-MGMRSFSJSA-N. The full InChI is InChI=1S/C30H30N4O3.Fe/c1-8-20-19(7)29-34-27(20)15-25-18(6)22(10-11-28(35)36)23(32-25)12-13-31-24(16(3)4)14-26-17(5)21(9-2)30(33-26)37-29;/h8-9,12-15,32H,1-3,10-11H2,4-7H3,(H,35,36);/b13-12-,26-14-,27-15+,31-24-;.
What are the key properties of 3-[5,19-bis(ethenyl)-4,9,18-trimethyl-15-prop-1-en-2-yl-2-oxa-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),3(22),4,6,8,10,12,14,16,18-decaen-10-yl]propanoic acid;iron?
3-[5,19-bis(ethenyl)-4,9,18-trimethyl-15-prop-1-en-2-yl-2-oxa-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),3(22),4,6,8,10,12,14,16,18-decaen-10-yl]propanoic acid;iron has a molecular weight of 550.44 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,19-bis(ethenyl)-4,9,18-trimethyl-15-prop-1-en-2-yl-2-oxa-14,20,21,22-tetrazatetracyclo[15.2.1.13,6.18,11]docosa-1(20),3(22),4,6,8,10,12,14,16,18-decaen-10-yl]propanoic acid;iron is sourced from PubChem (CID 87486205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).