10-methoxy-11-(2-pyrrolidin-1-ylethoxy)-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-decaene

C29H34N4O4 — CID 73321248

IUPAC10-methoxy-11-(2-pyrrolidin-1-ylethoxy)-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-decaene
SMILESCOc1cc2cc(c1OCCN1CCCC1)COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIInChI=1S/C29H34N4O4/c1-34-27-19-25-18-24(28(27)37-16-13-33-11-2-3-12-33)21-36-15-5-4-14-35-20-22-7-6-8-23(17-22)26-9-10-30-29(31-25)32-26/h4-10,17-19H,2-3,11-16,20-21H2,1H3,(H,30,31,32)
InChIKeyKYEFPHMQFQFRLZ-UHFFFAOYSA-N
MW502.62 g/mol
LogP4.97
Rot. Bonds5

About 10-methoxy-11-(2-pyrrolidin-1-ylethoxy)-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-decaene

10-methoxy-11-(2-pyrrolidin-1-ylethoxy)-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-decaene (PubChem CID 73321248) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is 10-methoxy-11-(2-pyrrolidin-1-ylethoxy)-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-decaene.

Molecular Properties

Compound Name10-methoxy-11-(2-pyrrolidin-1-ylethoxy)-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-decaene
PubChem CID73321248
Molecular FormulaC29H34N4O4
Molecular Weight502.62 g/mol
Exact Mass502.26
IUPAC Name10-methoxy-11-(2-pyrrolidin-1-ylethoxy)-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-decaene
SMILESCOc1cc2cc(c1OCCN1CCCC1)COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIInChI=1S/C29H34N4O4/c1-34-27-19-25-18-24(28(27)37-16-13-33-11-2-3-12-33)21-36-15-5-4-14-35-20-22-7-6-8-23(17-22)26-9-10-30-29(31-25)32-26/h4-10,17-19H,2-3,11-16,20-21H2,1H3,(H,30,31,32)
InChIKeyKYEFPHMQFQFRLZ-UHFFFAOYSA-N
XLogP4.97
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-11-(2-pyrrolidin-1-ylethoxy)-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-decaene?
The IUPAC name of 10-methoxy-11-(2-pyrrolidin-1-ylethoxy)-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-decaene (CID 73321248) is 10-methoxy-11-(2-pyrrolidin-1-ylethoxy)-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-decaene.
What is the SMILES notation for 10-methoxy-11-(2-pyrrolidin-1-ylethoxy)-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-decaene?
The canonical SMILES for 10-methoxy-11-(2-pyrrolidin-1-ylethoxy)-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-decaene is COc1cc2cc(c1OCCN1CCCC1)COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2.
What is the InChIKey of 10-methoxy-11-(2-pyrrolidin-1-ylethoxy)-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-decaene?
The InChIKey is KYEFPHMQFQFRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-34-27-19-25-18-24(28(27)37-16-13-33-11-2-3-12-33)21-36-15-5-4-14-35-20-22-7-6-8-23(17-22)26-9-10-30-29(31-25)32-26/h4-10,17-19H,2-3,11-16,20-21H2,1H3,(H,30,31,32).
What are the key properties of 10-methoxy-11-(2-pyrrolidin-1-ylethoxy)-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-decaene?
10-methoxy-11-(2-pyrrolidin-1-ylethoxy)-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-decaene has a molecular weight of 502.62 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-11-(2-pyrrolidin-1-ylethoxy)-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-decaene is sourced from PubChem (CID 73321248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).