(16E)-10-methoxy-14-methyl-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

C30H37N5O3 — CID 16739431

IUPAC(16E)-10-methoxy-14-methyl-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
SMILESCOc1cc2cc(c1OCCN1CCCC1)CN(C)C/C=C\CCOc1cccc(c1)-c1ccnc(n1)N2
InChIInChI=1S/C30H37N5O3/c1-34-13-4-3-7-17-37-26-10-8-9-23(20-26)27-11-12-31-30(33-27)32-25-19-24(22-34)29(28(21-25)36-2)38-18-16-35-14-5-6-15-35/h3-4,8-12,19-21H,5-7,13-18,22H2,1-2H3,(H,31,32,33)/b4-3-
InChIKeyYIDRUYNPCLUMDM-ARJAWSKDSA-N
MW515.66 g/mol
LogP5.14
Rot. Bonds5

About (16E)-10-methoxy-14-methyl-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

(16E)-10-methoxy-14-methyl-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (PubChem CID 16739431) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is (16E)-10-methoxy-14-methyl-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene.

Molecular Properties

Compound Name(16E)-10-methoxy-14-methyl-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
PubChem CID16739431
Molecular FormulaC30H37N5O3
Molecular Weight515.66 g/mol
Exact Mass515.29
IUPAC Name(16E)-10-methoxy-14-methyl-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
SMILESCOc1cc2cc(c1OCCN1CCCC1)CN(C)C/C=C\CCOc1cccc(c1)-c1ccnc(n1)N2
InChIInChI=1S/C30H37N5O3/c1-34-13-4-3-7-17-37-26-10-8-9-23(20-26)27-11-12-31-30(33-27)32-25-19-24(22-34)29(28(21-25)36-2)38-18-16-35-14-5-6-15-35/h3-4,8-12,19-21H,5-7,13-18,22H2,1-2H3,(H,31,32,33)/b4-3-
InChIKeyYIDRUYNPCLUMDM-ARJAWSKDSA-N
XLogP5.14
TPSA71.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (16E)-10-methoxy-14-methyl-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16E)-10-methoxy-14-methyl-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The IUPAC name of (16E)-10-methoxy-14-methyl-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (CID 16739431) is (16E)-10-methoxy-14-methyl-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene.
What is the SMILES notation for (16E)-10-methoxy-14-methyl-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The canonical SMILES for (16E)-10-methoxy-14-methyl-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is COc1cc2cc(c1OCCN1CCCC1)CN(C)C/C=C\CCOc1cccc(c1)-c1ccnc(n1)N2.
What is the InChIKey of (16E)-10-methoxy-14-methyl-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The InChIKey is YIDRUYNPCLUMDM-ARJAWSKDSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-34-13-4-3-7-17-37-26-10-8-9-23(20-26)27-11-12-31-30(33-27)32-25-19-24(22-34)29(28(21-25)36-2)38-18-16-35-14-5-6-15-35/h3-4,8-12,19-21H,5-7,13-18,22H2,1-2H3,(H,31,32,33)/b4-3-.
What are the key properties of (16E)-10-methoxy-14-methyl-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
(16E)-10-methoxy-14-methyl-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene has a molecular weight of 515.66 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-10-methoxy-14-methyl-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is sourced from PubChem (CID 16739431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).