11-methoxy-13-oxa-5,16,17,18,23-pentazapentacyclo[21.2.2.11,5.115,18.07,12]nonacosa-7(12),8,10,15(28),16-pentaen-22-one

C24H33N5O3 — CID 135106527

IUPAC11-methoxy-13-oxa-5,16,17,18,23-pentazapentacyclo[21.2.2.11,5.115,18.07,12]nonacosa-7(12),8,10,15(28),16-pentaen-22-one
SMILESCOc1cccc2c1OCc1cn(nn1)CCCC(=O)N1CCC3(CCCN(C2)C3)CC1
InChIInChI=1S/C24H33N5O3/c1-31-21-6-2-5-19-15-27-11-4-8-24(18-27)9-13-28(14-10-24)22(30)7-3-12-29-16-20(25-26-29)17-32-23(19)21/h2,5-6,16H,3-4,7-15,17-18H2,1H3
InChIKeyNDNTYLBXFYQSEU-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.86
Rot. Bonds1

About 11-methoxy-13-oxa-5,16,17,18,23-pentazapentacyclo[21.2.2.11,5.115,18.07,12]nonacosa-7(12),8,10,15(28),16-pentaen-22-one

11-methoxy-13-oxa-5,16,17,18,23-pentazapentacyclo[21.2.2.11,5.115,18.07,12]nonacosa-7(12),8,10,15(28),16-pentaen-22-one (PubChem CID 135106527) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 11-methoxy-13-oxa-5,16,17,18,23-pentazapentacyclo[21.2.2.11,5.115,18.07,12]nonacosa-7(12),8,10,15(28),16-pentaen-22-one.

Molecular Properties

Compound Name11-methoxy-13-oxa-5,16,17,18,23-pentazapentacyclo[21.2.2.11,5.115,18.07,12]nonacosa-7(12),8,10,15(28),16-pentaen-22-one
PubChem CID135106527
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name11-methoxy-13-oxa-5,16,17,18,23-pentazapentacyclo[21.2.2.11,5.115,18.07,12]nonacosa-7(12),8,10,15(28),16-pentaen-22-one
SMILESCOc1cccc2c1OCc1cn(nn1)CCCC(=O)N1CCC3(CCCN(C2)C3)CC1
InChIInChI=1S/C24H33N5O3/c1-31-21-6-2-5-19-15-27-11-4-8-24(18-27)9-13-28(14-10-24)22(30)7-3-12-29-16-20(25-26-29)17-32-23(19)21/h2,5-6,16H,3-4,7-15,17-18H2,1H3
InChIKeyNDNTYLBXFYQSEU-UHFFFAOYSA-N
XLogP2.86
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-methoxy-13-oxa-5,16,17,18,23-pentazapentacyclo[21.2.2.11,5.115,18.07,12]nonacosa-7(12),8,10,15(28),16-pentaen-22-one with MolForge

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Related Compounds

21-fluoro-7-methoxy-9,17-dioxa-1,12,13,14,25-pentazapentacyclo[23.2.2.111,14.03,8.018,23]triaconta-3(8),4,6,11(30),12,18(23),19,21-octaen-24-one
CID 135109837
5-methoxy-11,14-dimethyl-3,22-dioxa-11,14,17,26,27,28-hexazatetracyclo[24.2.1.04,9.016,21]nonacosa-1(29),4(9),5,7,16(21),17,19,27-octaen-15-one
CID 135110567
(1S,30R)-22-methoxy-11,20-dioxa-3,6,15,16,17,28-hexazahexacyclo[26.4.1.115,18.02,30.05,10.021,26]tetratriaconta-5(10),6,8,16,18(34),21(26),22,24-octaen-4-one
CID 135102025
(6S,7S)-15,27-dimethoxy-17,25-dioxa-3,9,20,21,22-pentazahexacyclo[24.2.2.16,9.119,22.03,7.011,16]dotriaconta-1(28),11(16),12,14,19(31),20,26,29-octaen-2-one
CID 135110989
(1S,29R)-7-fluoro-21-methoxy-11,19-dioxa-3,14,15,16,27-pentazahexacyclo[25.4.1.114,17.02,29.05,10.020,25]tritriaconta-5(10),6,8,15,17(33),20(25),21,23-octaen-4-one
CID 135105904
5-methoxy-19-methyl-3,23-dioxa-11,15,26,27,28-pentazatetracyclo[24.2.1.04,9.017,22]nonacosa-1(29),4(9),5,7,17(22),18,20,27-octaene-10,16-dione
CID 135097234
9-methyl-19-oxa-3,9,14,15,16-pentazatetracyclo[18.2.2.13,7.114,17]hexacosa-1(22),15,17(25),20,23-pentaen-10-one
CID 135118354
9-oxa-1,4,13,14,15,21-hexazatetracyclo[19.2.2.113,16.03,8]hexacosa-3(8),4,6,14,16(26)-pentaene-2,20-dione
CID 135099594
1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea
CID 44505631
3-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)benzonitrile
CID 53152644
21-hydroxy-14-methoxy-11-oxa-1,6,7,8,19-pentazatetracyclo[19.3.1.15,8.012,17]hexacosa-5(26),6,12(17),13,15-pentaene-2,18-dione
CID 135101677
5-ethyl-5-[3-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-3-oxopropyl]pyrrolidin-2-one
CID 45194520

Frequently Asked Questions

What is the IUPAC name of 11-methoxy-13-oxa-5,16,17,18,23-pentazapentacyclo[21.2.2.11,5.115,18.07,12]nonacosa-7(12),8,10,15(28),16-pentaen-22-one?
The IUPAC name of 11-methoxy-13-oxa-5,16,17,18,23-pentazapentacyclo[21.2.2.11,5.115,18.07,12]nonacosa-7(12),8,10,15(28),16-pentaen-22-one (CID 135106527) is 11-methoxy-13-oxa-5,16,17,18,23-pentazapentacyclo[21.2.2.11,5.115,18.07,12]nonacosa-7(12),8,10,15(28),16-pentaen-22-one.
What is the SMILES notation for 11-methoxy-13-oxa-5,16,17,18,23-pentazapentacyclo[21.2.2.11,5.115,18.07,12]nonacosa-7(12),8,10,15(28),16-pentaen-22-one?
The canonical SMILES for 11-methoxy-13-oxa-5,16,17,18,23-pentazapentacyclo[21.2.2.11,5.115,18.07,12]nonacosa-7(12),8,10,15(28),16-pentaen-22-one is COc1cccc2c1OCc1cn(nn1)CCCC(=O)N1CCC3(CCCN(C2)C3)CC1.
What is the InChIKey of 11-methoxy-13-oxa-5,16,17,18,23-pentazapentacyclo[21.2.2.11,5.115,18.07,12]nonacosa-7(12),8,10,15(28),16-pentaen-22-one?
The InChIKey is NDNTYLBXFYQSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-31-21-6-2-5-19-15-27-11-4-8-24(18-27)9-13-28(14-10-24)22(30)7-3-12-29-16-20(25-26-29)17-32-23(19)21/h2,5-6,16H,3-4,7-15,17-18H2,1H3.
What are the key properties of 11-methoxy-13-oxa-5,16,17,18,23-pentazapentacyclo[21.2.2.11,5.115,18.07,12]nonacosa-7(12),8,10,15(28),16-pentaen-22-one?
11-methoxy-13-oxa-5,16,17,18,23-pentazapentacyclo[21.2.2.11,5.115,18.07,12]nonacosa-7(12),8,10,15(28),16-pentaen-22-one has a molecular weight of 439.56 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methoxy-13-oxa-5,16,17,18,23-pentazapentacyclo[21.2.2.11,5.115,18.07,12]nonacosa-7(12),8,10,15(28),16-pentaen-22-one is sourced from PubChem (CID 135106527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).