1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperidine-4-carboxylic acid

C30H34N4O5 — CID 134136880

IUPAC1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)CC1
InChIInChI=1S/C30H34N4O5/c35-29(36)23-9-12-34(13-10-23)14-17-39-28-7-6-26-19-25(28)21-38-16-2-1-15-37-20-22-4-3-5-24(18-22)27-8-11-31-30(32-26)33-27/h1-8,11,18-19,23H,9-10,12-17,20-21H2,(H,35,36)(H,31,32,33)/b2-1+
InChIKeyDZDRGJBVJNAMIH-OWOJBTEDSA-N
MW530.63 g/mol
LogP4.67
Rot. Bonds5

About 1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperidine-4-carboxylic acid

1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperidine-4-carboxylic acid (PubChem CID 134136880) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is 1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperidine-4-carboxylic acid
PubChem CID134136880
Molecular FormulaC30H34N4O5
Molecular Weight530.63 g/mol
Exact Mass530.25
IUPAC Name1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)CC1
InChIInChI=1S/C30H34N4O5/c35-29(36)23-9-12-34(13-10-23)14-17-39-28-7-6-26-19-25(28)21-38-16-2-1-15-37-20-22-4-3-5-24(18-22)27-8-11-31-30(32-26)33-27/h1-8,11,18-19,23H,9-10,12-17,20-21H2,(H,35,36)(H,31,32,33)/b2-1+
InChIKeyDZDRGJBVJNAMIH-OWOJBTEDSA-N
XLogP4.67
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperidine-4-carboxylic acid (CID 134136880) is 1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(CCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)CC1.
What is the InChIKey of 1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperidine-4-carboxylic acid?
The InChIKey is DZDRGJBVJNAMIH-OWOJBTEDSA-N. The full InChI is InChI=1S/C30H34N4O5/c35-29(36)23-9-12-34(13-10-23)14-17-39-28-7-6-26-19-25(28)21-38-16-2-1-15-37-20-22-4-3-5-24(18-22)27-8-11-31-30(32-26)33-27/h1-8,11,18-19,23H,9-10,12-17,20-21H2,(H,35,36)(H,31,32,33)/b2-1+.
What are the key properties of 1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperidine-4-carboxylic acid?
1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperidine-4-carboxylic acid has a molecular weight of 530.63 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 134136880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).