29-methoxy-14,27-dioxa-2,4,6,8,17,24-hexazapentacyclo[26.3.1.13,7.19,13.017,21]tetratriaconta-1(32),3,5,7(34),9(33),10,12,28,30-nonaene-16,23-dione

C27H30N6O5 — CID 59375860

IUPAC29-methoxy-14,27-dioxa-2,4,6,8,17,24-hexazapentacyclo[26.3.1.13,7.19,13.017,21]tetratriaconta-1(32),3,5,7(34),9(33),10,12,28,30-nonaene-16,23-dione
SMILESCOc1ccc2cc1OCCNC(=O)CC1CCCN1C(=O)COc1cccc(c1)Nc1cc(ncn1)N2
InChIInChI=1S/C27H30N6O5/c1-36-22-8-7-19-13-23(22)37-11-9-28-26(34)14-20-5-3-10-33(20)27(35)16-38-21-6-2-4-18(12-21)31-24-15-25(32-19)30-17-29-24/h2,4,6-8,12-13,15,17,20H,3,5,9-11,14,16H2,1H3,(H,28,34)(H2,29,30,31,32)
InChIKeyQBSGJIVKFBFYEN-UHFFFAOYSA-N
MW518.57 g/mol
LogP3.24
Rot. Bonds1

About 29-methoxy-14,27-dioxa-2,4,6,8,17,24-hexazapentacyclo[26.3.1.13,7.19,13.017,21]tetratriaconta-1(32),3,5,7(34),9(33),10,12,28,30-nonaene-16,23-dione

29-methoxy-14,27-dioxa-2,4,6,8,17,24-hexazapentacyclo[26.3.1.13,7.19,13.017,21]tetratriaconta-1(32),3,5,7(34),9(33),10,12,28,30-nonaene-16,23-dione (PubChem CID 59375860) has the molecular formula C27H30N6O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is 29-methoxy-14,27-dioxa-2,4,6,8,17,24-hexazapentacyclo[26.3.1.13,7.19,13.017,21]tetratriaconta-1(32),3,5,7(34),9(33),10,12,28,30-nonaene-16,23-dione.

Molecular Properties

Compound Name29-methoxy-14,27-dioxa-2,4,6,8,17,24-hexazapentacyclo[26.3.1.13,7.19,13.017,21]tetratriaconta-1(32),3,5,7(34),9(33),10,12,28,30-nonaene-16,23-dione
PubChem CID59375860
Molecular FormulaC27H30N6O5
Molecular Weight518.57 g/mol
Exact Mass518.23
IUPAC Name29-methoxy-14,27-dioxa-2,4,6,8,17,24-hexazapentacyclo[26.3.1.13,7.19,13.017,21]tetratriaconta-1(32),3,5,7(34),9(33),10,12,28,30-nonaene-16,23-dione
SMILESCOc1ccc2cc1OCCNC(=O)CC1CCCN1C(=O)COc1cccc(c1)Nc1cc(ncn1)N2
InChIInChI=1S/C27H30N6O5/c1-36-22-8-7-19-13-23(22)37-11-9-28-26(34)14-20-5-3-10-33(20)27(35)16-38-21-6-2-4-18(12-21)31-24-15-25(32-19)30-17-29-24/h2,4,6-8,12-13,15,17,20H,3,5,9-11,14,16H2,1H3,(H,28,34)(H2,29,30,31,32)
InChIKeyQBSGJIVKFBFYEN-UHFFFAOYSA-N
XLogP3.24
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 29-methoxy-14,27-dioxa-2,4,6,8,17,24-hexazapentacyclo[26.3.1.13,7.19,13.017,21]tetratriaconta-1(32),3,5,7(34),9(33),10,12,28,30-nonaene-16,23-dione with MolForge

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Related Compounds

12-methoxy-19-(2-methylpropyl)-14,23-dioxa-2,4,6,8,17,20-hexazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3(30),4,6,9(29),10,12,24,27-nonaene-18,21-dione
CID 59375855
(19S,22R)-29-methoxy-22-(methylsulfanylmethyl)-27-oxa-2,4,6,8,15,21,24-heptazapentacyclo[26.3.1.13,7.19,13.015,19]tetratriaconta-1(32),3,5,7(34),9,11,13(33),28,30-nonaene-20,23-dione
CID 143239587
24-chloro-12-methoxy-21-methyl-14-oxa-2,4,6,8,17,21-hexazatetracyclo[21.3.1.13,7.19,13]nonacosa-1(27),3(29),4,6,9(28),10,12,23,25-nonaen-18-one
CID 11670241
18-methoxy-25-(2-phenylethyl)-20-oxa-8,10,12,14,23,26,29-heptazapentacyclo[27.2.2.13,7.19,13.115,19]hexatriaconta-3(36),4,6,9(35),10,12,15(34),16,18-nonaene-24,27-dione
CID 59375724
4-chloro-26-hydroxy-18-methoxy-20-oxa-1,8,10,12,14,23-hexazapentacyclo[23.3.1.13,7.19,13.115,19]dotriaconta-3,5,7(32),9(31),10,12,15(30),16,18-nonaen-24-one
CID 59375853
11-cyclohexyl-6-methoxy-15-methyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
CID 59442391
4-chloro-18-methoxy-20-oxa-1,8,12,14,23,32-hexazapentacyclo[24.2.2.13,7.19,13.115,19]tritriaconta-3,5,7(33),9(32),10,12,15(31),16,18-nonaen-24-one
CID 66694067
19-[4-(dimethylamino)butyl]-12-methoxy-14,23-dioxa-2,4,6,17,20-pentazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3,5,7(30),9(29),10,12,24,27-nonaene-18,21-dione
CID 159504693
24-chloro-12-methoxy-21-methyl-14-oxa-2,4,6,8,21-pentazatetracyclo[21.3.1.13,7.19,13]nonacosa-1(27),3(29),4,6,9(28),10,12,23,25-nonaen-18-one
CID 159145103
7-chloro-19-methoxy-2-methyl-21-oxa-2,11,13,15,25,29-hexazapentacyclo[27.2.2.14,8.110,14.116,20]hexatriaconta-4(36),5,7,10(35),11,13,16(34),17,19-nonaen-26-one
CID 149165130
10-chloro-28-methoxy-26-oxa-2,4,6,15,22-pentazapentacyclo[25.3.1.13,7.19,13.015,20]tritriaconta-1(31),3,5,7(33),9,11,13(32),27,29-nonaen-21-one
CID 162144208
(16R)-18-methyl-9-oxa-3,12,18,21,23,25,27-heptazapentacyclo[20.6.1.14,8.012,16.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-11,28-dione
CID 123438033

Frequently Asked Questions

What is the IUPAC name of 29-methoxy-14,27-dioxa-2,4,6,8,17,24-hexazapentacyclo[26.3.1.13,7.19,13.017,21]tetratriaconta-1(32),3,5,7(34),9(33),10,12,28,30-nonaene-16,23-dione?
The IUPAC name of 29-methoxy-14,27-dioxa-2,4,6,8,17,24-hexazapentacyclo[26.3.1.13,7.19,13.017,21]tetratriaconta-1(32),3,5,7(34),9(33),10,12,28,30-nonaene-16,23-dione (CID 59375860) is 29-methoxy-14,27-dioxa-2,4,6,8,17,24-hexazapentacyclo[26.3.1.13,7.19,13.017,21]tetratriaconta-1(32),3,5,7(34),9(33),10,12,28,30-nonaene-16,23-dione.
What is the SMILES notation for 29-methoxy-14,27-dioxa-2,4,6,8,17,24-hexazapentacyclo[26.3.1.13,7.19,13.017,21]tetratriaconta-1(32),3,5,7(34),9(33),10,12,28,30-nonaene-16,23-dione?
The canonical SMILES for 29-methoxy-14,27-dioxa-2,4,6,8,17,24-hexazapentacyclo[26.3.1.13,7.19,13.017,21]tetratriaconta-1(32),3,5,7(34),9(33),10,12,28,30-nonaene-16,23-dione is COc1ccc2cc1OCCNC(=O)CC1CCCN1C(=O)COc1cccc(c1)Nc1cc(ncn1)N2.
What is the InChIKey of 29-methoxy-14,27-dioxa-2,4,6,8,17,24-hexazapentacyclo[26.3.1.13,7.19,13.017,21]tetratriaconta-1(32),3,5,7(34),9(33),10,12,28,30-nonaene-16,23-dione?
The InChIKey is QBSGJIVKFBFYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5/c1-36-22-8-7-19-13-23(22)37-11-9-28-26(34)14-20-5-3-10-33(20)27(35)16-38-21-6-2-4-18(12-21)31-24-15-25(32-19)30-17-29-24/h2,4,6-8,12-13,15,17,20H,3,5,9-11,14,16H2,1H3,(H,28,34)(H2,29,30,31,32).
What are the key properties of 29-methoxy-14,27-dioxa-2,4,6,8,17,24-hexazapentacyclo[26.3.1.13,7.19,13.017,21]tetratriaconta-1(32),3,5,7(34),9(33),10,12,28,30-nonaene-16,23-dione?
29-methoxy-14,27-dioxa-2,4,6,8,17,24-hexazapentacyclo[26.3.1.13,7.19,13.017,21]tetratriaconta-1(32),3,5,7(34),9(33),10,12,28,30-nonaene-16,23-dione has a molecular weight of 518.57 g/mol, XLogP of 3.24, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 29-methoxy-14,27-dioxa-2,4,6,8,17,24-hexazapentacyclo[26.3.1.13,7.19,13.017,21]tetratriaconta-1(32),3,5,7(34),9(33),10,12,28,30-nonaene-16,23-dione is sourced from PubChem (CID 59375860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).