(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

C22H20N6O3 — CID 164538327

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-carboxamide
SMILESCn1ncc2c1COCCOc1cc(C(N)=O)ccc1/C=C/c1n[nH]c3cnc-2cc13
InChIInChI=1S/C22H20N6O3/c1-28-20-12-30-6-7-31-21-8-14(22(23)29)3-2-13(21)4-5-17-15-9-18(16(20)10-25-28)24-11-19(15)27-26-17/h2-5,8-11H,6-7,12H2,1H3,(H2,23,29)(H,26,27)/b5-4+
InChIKeyJBIXBIRNNPCYAN-SNAWJCMRSA-N
MW416.44 g/mol
LogP2.54
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-carboxamide

(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 (PubChem CID 164538327) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 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-carboxamide.

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-carboxamide
PubChem CID164538327
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
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-carboxamide
SMILESCn1ncc2c1COCCOc1cc(C(N)=O)ccc1/C=C/c1n[nH]c3cnc-2cc13
InChIInChI=1S/C22H20N6O3/c1-28-20-12-30-6-7-31-21-8-14(22(23)29)3-2-13(21)4-5-17-15-9-18(16(20)10-25-28)24-11-19(15)27-26-17/h2-5,8-11H,6-7,12H2,1H3,(H2,23,29)(H,26,27)/b5-4+
InChIKeyJBIXBIRNNPCYAN-SNAWJCMRSA-N
XLogP2.54
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.54
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-carboxamide 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-carboxylic acid
CID 164538413
(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
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
(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
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
(12E)-5,15-dimethyl-13-prop-1-en-2-yl-8,11-dioxa-4,5,17,18-tetrazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,12,16(23),18,20-heptaen-12-amine
CID 170617775
(5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 65360475

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-carboxamide?
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-carboxamide (CID 164538327) 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-carboxamide.
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-carboxamide?
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-carboxamide is Cn1ncc2c1COCCOc1cc(C(N)=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-carboxamide?
The InChIKey is JBIXBIRNNPCYAN-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-28-20-12-30-6-7-31-21-8-14(22(23)29)3-2-13(21)4-5-17-15-9-18(16(20)10-25-28)24-11-19(15)27-26-17/h2-5,8-11H,6-7,12H2,1H3,(H2,23,29)(H,26,27)/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-carboxamide?
(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 has a molecular weight of 416.44 g/mol, XLogP of 2.54, 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-carboxamide is sourced from PubChem (CID 164538327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).