5,17-dimethoxy-20-methyl-1,8,10,20,32-pentazapentacyclo[24.2.2.13,7.19,13.114,18]tritriaconta-3(33),4,6,9,11,13(32),14(31),15,17-nonaen-25-one

C31H39N5O3 — CID 58102769

IUPAC5,17-dimethoxy-20-methyl-1,8,10,20,32-pentazapentacyclo[24.2.2.13,7.19,13.114,18]tritriaconta-3(33),4,6,9,11,13(32),14(31),15,17-nonaen-25-one
SMILESCOc1cc2cc(c1)Nc1nccc(n1)-c1ccc(OC)c(c1)CN(C)CCCCC(=O)C1CCN(CC1)C2
InChIInChI=1S/C31H39N5O3/c1-35-13-5-4-6-29(37)23-10-14-36(15-11-23)20-22-16-26(19-27(17-22)38-2)33-31-32-12-9-28(34-31)24-7-8-30(39-3)25(18-24)21-35/h7-9,12,16-19,23H,4-6,10-11,13-15,20-21H2,1-3H3,(H,32,33,34)
InChIKeyIFXYJLLJUSXNQN-UHFFFAOYSA-N
MW529.69 g/mol
LogP5.30
Rot. Bonds2

About 5,17-dimethoxy-20-methyl-1,8,10,20,32-pentazapentacyclo[24.2.2.13,7.19,13.114,18]tritriaconta-3(33),4,6,9,11,13(32),14(31),15,17-nonaen-25-one

5,17-dimethoxy-20-methyl-1,8,10,20,32-pentazapentacyclo[24.2.2.13,7.19,13.114,18]tritriaconta-3(33),4,6,9,11,13(32),14(31),15,17-nonaen-25-one (PubChem CID 58102769) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is 5,17-dimethoxy-20-methyl-1,8,10,20,32-pentazapentacyclo[24.2.2.13,7.19,13.114,18]tritriaconta-3(33),4,6,9,11,13(32),14(31),15,17-nonaen-25-one.

Molecular Properties

Compound Name5,17-dimethoxy-20-methyl-1,8,10,20,32-pentazapentacyclo[24.2.2.13,7.19,13.114,18]tritriaconta-3(33),4,6,9,11,13(32),14(31),15,17-nonaen-25-one
PubChem CID58102769
Molecular FormulaC31H39N5O3
Molecular Weight529.69 g/mol
Exact Mass529.31
IUPAC Name5,17-dimethoxy-20-methyl-1,8,10,20,32-pentazapentacyclo[24.2.2.13,7.19,13.114,18]tritriaconta-3(33),4,6,9,11,13(32),14(31),15,17-nonaen-25-one
SMILESCOc1cc2cc(c1)Nc1nccc(n1)-c1ccc(OC)c(c1)CN(C)CCCCC(=O)C1CCN(CC1)C2
InChIInChI=1S/C31H39N5O3/c1-35-13-5-4-6-29(37)23-10-14-36(15-11-23)20-22-16-26(19-27(17-22)38-2)33-31-32-12-9-28(34-31)24-7-8-30(39-3)25(18-24)21-35/h7-9,12,16-19,23H,4-6,10-11,13-15,20-21H2,1-3H3,(H,32,33,34)
InChIKeyIFXYJLLJUSXNQN-UHFFFAOYSA-N
XLogP5.30
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.69
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5,17-dimethoxy-20-methyl-1,8,10,20,32-pentazapentacyclo[24.2.2.13,7.19,13.114,18]tritriaconta-3(33),4,6,9,11,13(32),14(31),15,17-nonaen-25-one with MolForge

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Related Compounds

5,17-dimethoxy-20-methyl-1,8,10,20,27,33-hexazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaene
CID 143861764
(18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one
CID 70804620
(9E,15E)-21-methoxy-18-methyl-8-methylidene-10-[(Z)-prop-1-enyl]-5,7,11,18,25-pentazatricyclo[18.3.1.12,6]pentacosa-1(24),2(25),3,5,9,15,20,22-octaen-12-one
CID 143464439
20,24-dimethyl-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene
CID 123266067
4-methoxy-18,21-dimethyl-1,8,10,16,18,21,32-heptazapentacyclo[22.3.2.214,17.13,7.19,13]tritriaconta-3,5,7(33),9,11,13(32),14,16,24,30-decaen-22-one
CID 143861815
20,24-dimethyl-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-18-one
CID 118428100
6-methyl-9,11,17,19,23,26,34-heptazapentacyclo[24.3.2.215,18.14,8.110,14]pentatriaconta-4(35),5,7,10,12,14(34),15,17,32-nonaen-24-one
CID 123634948
21-methoxy-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),16,20,22-decaene
CID 73321225
11-methoxy-19,22-dimethyl-5,7,14,19,22,24-hexazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8(30),9,11,23,26-nonaen-18-one
CID 143861848
23-(oxolan-2-ylmethyl)-5,7,14,17,23,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one
CID 146927022
10-chloro-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one
CID 118427986
methyl 20,24-dimethyl-19-oxo-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-15-carboxylate
CID 135208276

Frequently Asked Questions

What is the IUPAC name of 5,17-dimethoxy-20-methyl-1,8,10,20,32-pentazapentacyclo[24.2.2.13,7.19,13.114,18]tritriaconta-3(33),4,6,9,11,13(32),14(31),15,17-nonaen-25-one?
The IUPAC name of 5,17-dimethoxy-20-methyl-1,8,10,20,32-pentazapentacyclo[24.2.2.13,7.19,13.114,18]tritriaconta-3(33),4,6,9,11,13(32),14(31),15,17-nonaen-25-one (CID 58102769) is 5,17-dimethoxy-20-methyl-1,8,10,20,32-pentazapentacyclo[24.2.2.13,7.19,13.114,18]tritriaconta-3(33),4,6,9,11,13(32),14(31),15,17-nonaen-25-one.
What is the SMILES notation for 5,17-dimethoxy-20-methyl-1,8,10,20,32-pentazapentacyclo[24.2.2.13,7.19,13.114,18]tritriaconta-3(33),4,6,9,11,13(32),14(31),15,17-nonaen-25-one?
The canonical SMILES for 5,17-dimethoxy-20-methyl-1,8,10,20,32-pentazapentacyclo[24.2.2.13,7.19,13.114,18]tritriaconta-3(33),4,6,9,11,13(32),14(31),15,17-nonaen-25-one is COc1cc2cc(c1)Nc1nccc(n1)-c1ccc(OC)c(c1)CN(C)CCCCC(=O)C1CCN(CC1)C2.
What is the InChIKey of 5,17-dimethoxy-20-methyl-1,8,10,20,32-pentazapentacyclo[24.2.2.13,7.19,13.114,18]tritriaconta-3(33),4,6,9,11,13(32),14(31),15,17-nonaen-25-one?
The InChIKey is IFXYJLLJUSXNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-35-13-5-4-6-29(37)23-10-14-36(15-11-23)20-22-16-26(19-27(17-22)38-2)33-31-32-12-9-28(34-31)24-7-8-30(39-3)25(18-24)21-35/h7-9,12,16-19,23H,4-6,10-11,13-15,20-21H2,1-3H3,(H,32,33,34).
What are the key properties of 5,17-dimethoxy-20-methyl-1,8,10,20,32-pentazapentacyclo[24.2.2.13,7.19,13.114,18]tritriaconta-3(33),4,6,9,11,13(32),14(31),15,17-nonaen-25-one?
5,17-dimethoxy-20-methyl-1,8,10,20,32-pentazapentacyclo[24.2.2.13,7.19,13.114,18]tritriaconta-3(33),4,6,9,11,13(32),14(31),15,17-nonaen-25-one has a molecular weight of 529.69 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-dimethoxy-20-methyl-1,8,10,20,32-pentazapentacyclo[24.2.2.13,7.19,13.114,18]tritriaconta-3(33),4,6,9,11,13(32),14(31),15,17-nonaen-25-one is sourced from PubChem (CID 58102769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).