(4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(2-pyrrolidin-1-ylethoxy)-14-oxa-2,4,9-triazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine

C25H35N5O2 — CID 143673670

IUPAC(4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(2-pyrrolidin-1-ylethoxy)-14-oxa-2,4,9-triazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine
SMILESC/C=C1/C=C/C=N\C(N)=N\c2ccc(OCCN3CCCC3)c(c2)COC/C=C\CN1C
InChIInChI=1S/C25H35N5O2/c1-3-23-9-8-12-27-25(26)28-22-10-11-24(32-18-16-30-14-4-5-15-30)21(19-22)20-31-17-7-6-13-29(23)2/h3,6-12,19H,4-5,13-18,20H2,1-2H3,(H2,26,28)/b7-6-,9-8+,23-3-,27-12-
InChIKeyYAEMYYDDQIKAML-OCFHDDGVSA-N
MW437.59 g/mol
LogP3.66
Rot. Bonds4

About (4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(2-pyrrolidin-1-ylethoxy)-14-oxa-2,4,9-triazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine

(4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(2-pyrrolidin-1-ylethoxy)-14-oxa-2,4,9-triazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine (PubChem CID 143673670) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is (4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(2-pyrrolidin-1-ylethoxy)-14-oxa-2,4,9-triazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine.

Molecular Properties

Compound Name(4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(2-pyrrolidin-1-ylethoxy)-14-oxa-2,4,9-triazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine
PubChem CID143673670
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name(4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(2-pyrrolidin-1-ylethoxy)-14-oxa-2,4,9-triazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine
SMILESC/C=C1/C=C/C=N\C(N)=N\c2ccc(OCCN3CCCC3)c(c2)COC/C=C\CN1C
InChIInChI=1S/C25H35N5O2/c1-3-23-9-8-12-27-25(26)28-22-10-11-24(32-18-16-30-14-4-5-15-30)21(19-22)20-31-17-7-6-13-29(23)2/h3,6-12,19H,4-5,13-18,20H2,1-2H3,(H2,26,28)/b7-6-,9-8+,23-3-,27-12-
InChIKeyYAEMYYDDQIKAML-OCFHDDGVSA-N
XLogP3.66
TPSA75.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(2-pyrrolidin-1-ylethoxy)-14-oxa-2,4,9-triazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine with MolForge

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Related Compounds

(4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(4-methylpiperazin-1-yl)-14-oxa-2,9-diazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine
CID 143673725
(11Z)-6-(2-pyrrolidin-1-ylethoxy)-16-(1,3,5-trimethylpiperidin-4-yl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,11,18,21-heptaen-15-one
CID 166817972
(16E)-22-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16750290
2-[2-(azocan-1-yl)ethoxy]aniline
CID 43174279
(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-9,14,16,18(25)-tetraene
CID 154694851
2-[2-(azepan-1-yl)ethoxy]-5-methylaniline;dihydrochloride
CID 46736515
1-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
CID 66694962
5-amino-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzenesulfonamide
CID 103287799
(16Z)-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-22-ol
CID 136596247
4-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline
CID 62376118
3-methyl-5-[2-[2-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1,2-oxazole
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CID 63736374

Frequently Asked Questions

What is the IUPAC name of (4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(2-pyrrolidin-1-ylethoxy)-14-oxa-2,4,9-triazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine?
The IUPAC name of (4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(2-pyrrolidin-1-ylethoxy)-14-oxa-2,4,9-triazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine (CID 143673670) is (4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(2-pyrrolidin-1-ylethoxy)-14-oxa-2,4,9-triazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine.
What is the SMILES notation for (4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(2-pyrrolidin-1-ylethoxy)-14-oxa-2,4,9-triazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine?
The canonical SMILES for (4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(2-pyrrolidin-1-ylethoxy)-14-oxa-2,4,9-triazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine is C/C=C1/C=C/C=N\C(N)=N\c2ccc(OCCN3CCCC3)c(c2)COC/C=C\CN1C.
What is the InChIKey of (4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(2-pyrrolidin-1-ylethoxy)-14-oxa-2,4,9-triazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine?
The InChIKey is YAEMYYDDQIKAML-OCFHDDGVSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-3-23-9-8-12-27-25(26)28-22-10-11-24(32-18-16-30-14-4-5-15-30)21(19-22)20-31-17-7-6-13-29(23)2/h3,6-12,19H,4-5,13-18,20H2,1-2H3,(H2,26,28)/b7-6-,9-8+,23-3-,27-12-.
What are the key properties of (4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(2-pyrrolidin-1-ylethoxy)-14-oxa-2,4,9-triazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine?
(4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(2-pyrrolidin-1-ylethoxy)-14-oxa-2,4,9-triazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine has a molecular weight of 437.59 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(2-pyrrolidin-1-ylethoxy)-14-oxa-2,4,9-triazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine is sourced from PubChem (CID 143673670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).