(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylic acid

C22H19N5O4 — CID 164538413

IUPAC(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylic acid
SMILESCn1ncc2c1COCCOc1cc(C(=O)O)ccc1/C=C/c1n[nH]c3cnc-2cc13
InChIInChI=1S/C22H19N5O4/c1-27-20-12-30-6-7-31-21-8-14(22(28)29)3-2-13(21)4-5-17-15-9-18(16(20)10-24-27)23-11-19(15)26-25-17/h2-5,8-11H,6-7,12H2,1H3,(H,25,26)(H,28,29)/b5-4+
InChIKeyWLTYUGUAEJBSCT-SNAWJCMRSA-N
MW417.43 g/mol
LogP3.14
Rot. Bonds1

About (18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylic acid

(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylic acid (PubChem CID 164538413) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is (18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylic acid.

Molecular Properties

Compound Name(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylic acid
PubChem CID164538413
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylic acid
SMILESCn1ncc2c1COCCOc1cc(C(=O)O)ccc1/C=C/c1n[nH]c3cnc-2cc13
InChIInChI=1S/C22H19N5O4/c1-27-20-12-30-6-7-31-21-8-14(22(28)29)3-2-13(21)4-5-17-15-9-18(16(20)10-24-27)23-11-19(15)26-25-17/h2-5,8-11H,6-7,12H2,1H3,(H,25,26)(H,28,29)/b5-4+
InChIKeyWLTYUGUAEJBSCT-SNAWJCMRSA-N
XLogP3.14
TPSA115.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylic acid with MolForge

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Related Compounds

(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide
CID 164538327
(18E)-N-[3-(dimethylamino)propyl]-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxamide
CID 164538463
(18E)-5-methyl-N-propan-2-yl-8,11-dioxa-4,5,13,21,22,25-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxamide
CID 178184920
(18E)-N-[2-(dimethylamino)ethyl]-5-methyl-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide
CID 164538505
(18E)-5-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide
CID 164538361
(17E)-5,14,15-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12,15,17,19,22,25-nonaene
CID 172572836
3,5-dihydro-2H-1,4-benzodioxepine-8-carboxylic acid
CID 138111281
(17E)-5,10,14-trimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19,22(26),23-nonaen-11-one
CID 170618676
N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 94145039
ethyl 4-[4-[[5-(1,5-dimethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 135308449
N-[5-(1,5-dimethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(propylamino)benzamide
CID 135308466
5,13,15,18-tetramethyl-8,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,19(26),21,23-octaene
CID 170618487

Frequently Asked Questions

What is the IUPAC name of (18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylic acid?
The IUPAC name of (18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylic acid (CID 164538413) is (18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylic acid.
What is the SMILES notation for (18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylic acid?
The canonical SMILES for (18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylic acid is Cn1ncc2c1COCCOc1cc(C(=O)O)ccc1/C=C/c1n[nH]c3cnc-2cc13.
What is the InChIKey of (18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylic acid?
The InChIKey is WLTYUGUAEJBSCT-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-27-20-12-30-6-7-31-21-8-14(22(28)29)3-2-13(21)4-5-17-15-9-18(16(20)10-24-27)23-11-19(15)26-25-17/h2-5,8-11H,6-7,12H2,1H3,(H,25,26)(H,28,29)/b5-4+.
What are the key properties of (18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylic acid?
(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylic acid has a molecular weight of 417.43 g/mol, XLogP of 3.14, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylic acid is sourced from PubChem (CID 164538413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).