38,39-dipropoxy-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1(30),2,4,7(39),8,10,13,15,17,32(38),33,35-dodecaene-21,27-dione

C41H46N2O6 — CID 10770659

IUPAC38,39-dipropoxy-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1(30),2,4,7(39),8,10,13,15,17,32(38),33,35-dodecaene-21,27-dione
SMILESCCCOc1c2cccc1Cc1cccc3c1OCC(=O)NCCCNC(=O)COc1c(cccc1Cc1cccc(c1OCCC)C3)C2
InChIInChI=1S/C41H46N2O6/c1-3-20-46-38-28-10-5-11-29(38)23-33-15-8-17-35-25-31-13-6-12-30(39(31)47-21-4-2)24-34-16-7-14-32(22-28)40(34)48-26-36(44)42-18-9-19-43-37(45)27-49-41(33)35/h5-8,10-17H,3-4,9,18-27H2,1-2H3,(H,42,44)(H,43,45)
InChIKeyAZOGQHOPKMTHBR-UHFFFAOYSA-N
MW662.83 g/mol
LogP6.33
Rot. Bonds6

About 38,39-dipropoxy-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1(30),2,4,7(39),8,10,13,15,17,32(38),33,35-dodecaene-21,27-dione

38,39-dipropoxy-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1(30),2,4,7(39),8,10,13,15,17,32(38),33,35-dodecaene-21,27-dione (PubChem CID 10770659) has the molecular formula C41H46N2O6 and a molecular weight of 662.83 g/mol. Its IUPAC name is 38,39-dipropoxy-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1(30),2,4,7(39),8,10,13,15,17,32(38),33,35-dodecaene-21,27-dione.

Molecular Properties

Compound Name38,39-dipropoxy-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1(30),2,4,7(39),8,10,13,15,17,32(38),33,35-dodecaene-21,27-dione
PubChem CID10770659
Molecular FormulaC41H46N2O6
Molecular Weight662.83 g/mol
Exact Mass662.34
IUPAC Name38,39-dipropoxy-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1(30),2,4,7(39),8,10,13,15,17,32(38),33,35-dodecaene-21,27-dione
SMILESCCCOc1c2cccc1Cc1cccc3c1OCC(=O)NCCCNC(=O)COc1c(cccc1Cc1cccc(c1OCCC)C3)C2
InChIInChI=1S/C41H46N2O6/c1-3-20-46-38-28-10-5-11-29(38)23-33-15-8-17-35-25-31-13-6-12-30(39(31)47-21-4-2)24-34-16-7-14-32(22-28)40(34)48-26-36(44)42-18-9-19-43-37(45)27-49-41(33)35/h5-8,10-17H,3-4,9,18-27H2,1-2H3,(H,42,44)(H,43,45)
InChIKeyAZOGQHOPKMTHBR-UHFFFAOYSA-N
XLogP6.33
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.83
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 38,39-dipropoxy-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1(30),2,4,7(39),8,10,13,15,17,32(38),33,35-dodecaene-21,27-dione with MolForge

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Related Compounds

37,38-dibutoxy-19,28-dioxa-22,25-diazahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene-21,26-dione
CID 177463511
13,27,41,55-tetraoxa-16,20,24,44,48,52-hexazaheptacyclo[37.17.1.111,29.05,56.07,12.028,33.035,40]octapentaconta-1,3,5(56),7(12),8,10,28(33),29,31,35(40),36,38-dodecaene-15,25,43,53-tetrone
CID 100982458
3,18,32,41-tetraoxa-6,9,12,15,35,38-hexazaheptacyclo[28.22.1.120,43.02,49.019,24.026,31.042,47]tetrapentaconta-1(52),2(49),19,21,23,26,28,30,42(47),43,45,50-dodecaene-5,16,34,39-tetrone
CID 11803408
bis(37,38-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7(38),8,10,13,15,17,31(37),32,34-dodecaene);hexane
CID 139089839
25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonitrile
CID 132525726
25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-4-amine
CID 164667012
4-bromo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 102600959
25,27-bis(2-anthracen-9-yloxyethoxy)-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
CID 102427600
20a,21a,22a,24a,25a,26a,28a,29a,30a,32a,33a,34a-dodecapropoxy-30,33,36,89,92,95-hexaoxahenicosacyclo[95.21.1.16,28.110,14.116,20.122,26.138,60.140,44.146,50.152,56.165,87.169,73.175,79.181,85.199,103.1105,109.1111,115.08,29.037,58.067,88.096,117]tetratriacontahecta-a(99),1(18a),1a(2a),3,3a(22a),5a(6a),6(31a),7,7a(8a),9a(21a),10,11a(20a),12,12a(13a),14(34a),14a(15a),16,17a(96),18,19a(97),20(33a),22(32a),23,23a(87),24a(81),25,25a(75),26a(73),27a(60),28,28a(52),29a(46),30a(44),37,40,42,47,49,53,55,58,62,65,67(88),69,71,76,78,82,84-pentacontaene
CID 146034820
(15S,20R)-57,58-dihydroxy-35,45,53,55-tetrapropoxy-7,28-dioxa-4,14,21,31-tetrazanonacyclo[32.11.7.13,44.18,12.123,27.132,36.138,42.147,51.015,20]octapentaconta-1,3(54),8,10,12(58),13,21,23(57),24,26,32(56),33,35,38,40,42(55),44,47(53),48,50-icosaene-5,30-dione;dioxouranium
CID 135535858
10,16,22,59-tetratert-butyl-63,64-dipropoxy-3,6,26,29-tetraoxaundecacyclo[29.15.7.78,24.114,18.137,41.148,52.02,43.07,12.020,25.030,35.157,61]tetrahexaconta-1(46),2(43),7,9,11,14(63),15,17,20,22,24,30(35),31,33,37,39,41(55),44,48(54),49,51,57,59,61(64)-tetracosaene-54,55-diol
CID 101336103
5,17-diisocyano-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene
CID 101365936

Frequently Asked Questions

What is the IUPAC name of 38,39-dipropoxy-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1(30),2,4,7(39),8,10,13,15,17,32(38),33,35-dodecaene-21,27-dione?
The IUPAC name of 38,39-dipropoxy-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1(30),2,4,7(39),8,10,13,15,17,32(38),33,35-dodecaene-21,27-dione (CID 10770659) is 38,39-dipropoxy-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1(30),2,4,7(39),8,10,13,15,17,32(38),33,35-dodecaene-21,27-dione.
What is the SMILES notation for 38,39-dipropoxy-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1(30),2,4,7(39),8,10,13,15,17,32(38),33,35-dodecaene-21,27-dione?
The canonical SMILES for 38,39-dipropoxy-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1(30),2,4,7(39),8,10,13,15,17,32(38),33,35-dodecaene-21,27-dione is CCCOc1c2cccc1Cc1cccc3c1OCC(=O)NCCCNC(=O)COc1c(cccc1Cc1cccc(c1OCCC)C3)C2.
What is the InChIKey of 38,39-dipropoxy-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1(30),2,4,7(39),8,10,13,15,17,32(38),33,35-dodecaene-21,27-dione?
The InChIKey is AZOGQHOPKMTHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N2O6/c1-3-20-46-38-28-10-5-11-29(38)23-33-15-8-17-35-25-31-13-6-12-30(39(31)47-21-4-2)24-34-16-7-14-32(22-28)40(34)48-26-36(44)42-18-9-19-43-37(45)27-49-41(33)35/h5-8,10-17H,3-4,9,18-27H2,1-2H3,(H,42,44)(H,43,45).
What are the key properties of 38,39-dipropoxy-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1(30),2,4,7(39),8,10,13,15,17,32(38),33,35-dodecaene-21,27-dione?
38,39-dipropoxy-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1(30),2,4,7(39),8,10,13,15,17,32(38),33,35-dodecaene-21,27-dione has a molecular weight of 662.83 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 38,39-dipropoxy-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1(30),2,4,7(39),8,10,13,15,17,32(38),33,35-dodecaene-21,27-dione is sourced from PubChem (CID 10770659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).