(16E)-3-methyl-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

C29H35N5O3 — CID 25154562

IUPAC(16E)-3-methyl-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
SMILESCc1cnc2nc1-c1ccnc(c1)OCC/C=C/COCc1cc(ccc1OCCCN1CCCC1)N2
InChIInChI=1S/C29H35N5O3/c1-22-20-31-29-32-25-8-9-26(36-17-7-14-34-12-3-4-13-34)24(18-25)21-35-15-5-2-6-16-37-27-19-23(10-11-30-27)28(22)33-29/h2,5,8-11,18-20H,3-4,6-7,12-17,21H2,1H3,(H,31,32,33)/b5-2+
InChIKeyUZJDIFYDHFJWKZ-GORDUTHDSA-N
MW501.63 g/mol
LogP5.31
Rot. Bonds5

About (16E)-3-methyl-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

(16E)-3-methyl-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,22,27-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 25154562) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is (16E)-3-methyl-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,22,27-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)-3-methyl-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
PubChem CID25154562
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC Name(16E)-3-methyl-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
SMILESCc1cnc2nc1-c1ccnc(c1)OCC/C=C/COCc1cc(ccc1OCCCN1CCCC1)N2
InChIInChI=1S/C29H35N5O3/c1-22-20-31-29-32-25-8-9-26(36-17-7-14-34-12-3-4-13-34)24(18-25)21-35-15-5-2-6-16-37-27-19-23(10-11-30-27)28(22)33-29/h2,5,8-11,18-20H,3-4,6-7,12-17,21H2,1H3,(H,31,32,33)/b5-2+
InChIKeyUZJDIFYDHFJWKZ-GORDUTHDSA-N
XLogP5.31
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (16E)-3-methyl-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,22,27-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)-3-methyl-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (CID 25154562) is (16E)-3-methyl-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,22,27-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)-3-methyl-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,22,27-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)-3-methyl-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is Cc1cnc2nc1-c1ccnc(c1)OCC/C=C/COCc1cc(ccc1OCCCN1CCCC1)N2.
What is the InChIKey of (16E)-3-methyl-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,22,27-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 UZJDIFYDHFJWKZ-GORDUTHDSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-22-20-31-29-32-25-8-9-26(36-17-7-14-34-12-3-4-13-34)24(18-25)21-35-15-5-2-6-16-37-27-19-23(10-11-30-27)28(22)33-29/h2,5,8-11,18-20H,3-4,6-7,12-17,21H2,1H3,(H,31,32,33)/b5-2+.
What are the key properties of (16E)-3-methyl-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
(16E)-3-methyl-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,22,27-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 501.63 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-3-methyl-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,22,27-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 25154562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).