(16E)-14-methyl-19-oxa-5,7,14,23,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene

C22H23N5O — CID 16739951

IUPAC(16E)-14-methyl-19-oxa-5,7,14,23,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
SMILESCN1C/C=C\COCc2cncc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIInChI=1S/C22H23N5O/c1-27-9-2-3-10-28-16-18-11-19(14-23-13-18)21-7-8-24-22(26-21)25-20-6-4-5-17(12-20)15-27/h2-8,11-14H,9-10,15-16H2,1H3,(H,24,25,26)/b3-2-
InChIKeyQYHOUFKSRXQWPG-IHWYPQMZSA-N
MW373.46 g/mol
LogP3.80
Rot. Bonds

About (16E)-14-methyl-19-oxa-5,7,14,23,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene

(16E)-14-methyl-19-oxa-5,7,14,23,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene (PubChem CID 16739951) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is (16E)-14-methyl-19-oxa-5,7,14,23,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene.

Molecular Properties

Compound Name(16E)-14-methyl-19-oxa-5,7,14,23,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
PubChem CID16739951
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name(16E)-14-methyl-19-oxa-5,7,14,23,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
SMILESCN1C/C=C\COCc2cncc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIInChI=1S/C22H23N5O/c1-27-9-2-3-10-28-16-18-11-19(14-23-13-18)21-7-8-24-22(26-21)25-20-6-4-5-17(12-20)15-27/h2-8,11-14H,9-10,15-16H2,1H3,(H,24,25,26)/b3-2-
InChIKeyQYHOUFKSRXQWPG-IHWYPQMZSA-N
XLogP3.80
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (16E)-14-methyl-19-oxa-5,7,14,23,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene with MolForge

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Related Compounds

6-[(Benzyloxy)methyl]-5-{4-[(pyridin-4-ylmethyl)amino]phenyl}pyrimidine-2,4-diamine
CID 11327400
4-[[4-[4-(2-Cyanoethoxymethyl)-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 5275828
N-(3-methoxyphenyl)-4-pyridin-4-ylpyrimidin-2-amine
CID 14347071
N-(3-methoxyphenyl)-4-pyridin-3-ylpyrimidin-2-amine
CID 14347076
N-[3-[2-(diethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrimidin-2-amine
CID 14347174
N-[4-[2-(Dimethylamino)ethoxy]phenyl]-4-(3-pyridinyl)-2-pyrimidinamine
CID 14347179
N-[4-[3-(Dimethylamino)propoxy]phenyl]-4-(3-pyridinyl)-2-pyrimidinamine
CID 14347180
N-[4-[2-(diethylamino)ethoxy]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 14347182
(16E)-14-methyl-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 16739948
(16E)-19-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
CID 16739949
(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene
CID 16750328
(16E)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
CID 16750331

Frequently Asked Questions

What is the IUPAC name of (16E)-14-methyl-19-oxa-5,7,14,23,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene?
The IUPAC name of (16E)-14-methyl-19-oxa-5,7,14,23,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene (CID 16739951) is (16E)-14-methyl-19-oxa-5,7,14,23,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene.
What is the SMILES notation for (16E)-14-methyl-19-oxa-5,7,14,23,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene?
The canonical SMILES for (16E)-14-methyl-19-oxa-5,7,14,23,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene is CN1C/C=C\COCc2cncc(c2)-c2ccnc(n2)Nc2cccc(c2)C1.
What is the InChIKey of (16E)-14-methyl-19-oxa-5,7,14,23,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene?
The InChIKey is QYHOUFKSRXQWPG-IHWYPQMZSA-N. The full InChI is InChI=1S/C22H23N5O/c1-27-9-2-3-10-28-16-18-11-19(14-23-13-18)21-7-8-24-22(26-21)25-20-6-4-5-17(12-20)15-27/h2-8,11-14H,9-10,15-16H2,1H3,(H,24,25,26)/b3-2-.
What are the key properties of (16E)-14-methyl-19-oxa-5,7,14,23,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene?
(16E)-14-methyl-19-oxa-5,7,14,23,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene has a molecular weight of 373.46 g/mol, XLogP of 3.80, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-14-methyl-19-oxa-5,7,14,23,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene is sourced from PubChem (CID 16739951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).