6-methoxy-2-methyl-10-oxa-2,14,15,16,22-pentazatetracyclo[20.2.2.114,17.04,9]heptacosa-4(9),5,7,15,17(27)-pentaene-3,21-dione

C23H31N5O4 — CID 135115148

IUPAC6-methoxy-2-methyl-10-oxa-2,14,15,16,22-pentazatetracyclo[20.2.2.114,17.04,9]heptacosa-4(9),5,7,15,17(27)-pentaene-3,21-dione
SMILESCOc1ccc2c(c1)C(=O)N(C)C1CCN(CC1)C(=O)CCCc1cn(nn1)CCCO2
InChIInChI=1S/C23H31N5O4/c1-26-18-9-12-27(13-10-18)22(29)6-3-5-17-16-28(25-24-17)11-4-14-32-21-8-7-19(31-2)15-20(21)23(26)30/h7-8,15-16,18H,3-6,9-14H2,1-2H3
InChIKeyJYUFLKMHFHBQKW-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.16
Rot. Bonds1

About 6-methoxy-2-methyl-10-oxa-2,14,15,16,22-pentazatetracyclo[20.2.2.114,17.04,9]heptacosa-4(9),5,7,15,17(27)-pentaene-3,21-dione

6-methoxy-2-methyl-10-oxa-2,14,15,16,22-pentazatetracyclo[20.2.2.114,17.04,9]heptacosa-4(9),5,7,15,17(27)-pentaene-3,21-dione (PubChem CID 135115148) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 6-methoxy-2-methyl-10-oxa-2,14,15,16,22-pentazatetracyclo[20.2.2.114,17.04,9]heptacosa-4(9),5,7,15,17(27)-pentaene-3,21-dione.

Molecular Properties

Compound Name6-methoxy-2-methyl-10-oxa-2,14,15,16,22-pentazatetracyclo[20.2.2.114,17.04,9]heptacosa-4(9),5,7,15,17(27)-pentaene-3,21-dione
PubChem CID135115148
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Name6-methoxy-2-methyl-10-oxa-2,14,15,16,22-pentazatetracyclo[20.2.2.114,17.04,9]heptacosa-4(9),5,7,15,17(27)-pentaene-3,21-dione
SMILESCOc1ccc2c(c1)C(=O)N(C)C1CCN(CC1)C(=O)CCCc1cn(nn1)CCCO2
InChIInChI=1S/C23H31N5O4/c1-26-18-9-12-27(13-10-18)22(29)6-3-5-17-16-28(25-24-17)11-4-14-32-21-8-7-19(31-2)15-20(21)23(26)30/h7-8,15-16,18H,3-6,9-14H2,1-2H3
InChIKeyJYUFLKMHFHBQKW-UHFFFAOYSA-N
XLogP2.16
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-methoxy-2-methyl-10-oxa-2,14,15,16,22-pentazatetracyclo[20.2.2.114,17.04,9]heptacosa-4(9),5,7,15,17(27)-pentaene-3,21-dione with MolForge

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Related Compounds

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
5-chloro-23-methyl-9,17-dioxa-1,12,13,14,23-pentazapentacyclo[22.2.2.218,21.112,15.03,8]hentriaconta-3(8),4,6,13,15(31),18,20,29-octaen-2-one
CID 135117389
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-fluoro-9-oxa-1,12,13,14,19-pentazatetracyclo[18.2.1.112,15.03,8]tetracosa-3(8),4,6,13,15(24)-pentaene-2,18-dione
CID 135092641
5-fluoro-9-oxa-1,12,13,14,20-pentazatetracyclo[21.3.1.112,15.03,8]octacosa-3(8),4,6,13,15(28)-pentaene-2,19-dione
CID 135115279
7-methoxy-4-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one
CID 82248208
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
25-methyl-2-oxa-5,6,7,13,20-pentazatetracyclo[20.3.1.15,8.013,18]heptacosa-1(25),6,8(27),22(26),23-pentaene-12,21-dione
CID 135117126
1-[2-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]pyrrolidin-2-one
CID 170557199
(12R,18R,21S)-21-benzyl-7-methoxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone
CID 142307279
(13S,16S,19S)-19-benzyl-16-ethyl-7-methoxy-13-propyl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
CID 131948377
9-oxa-1,12,13,14,19-pentazatetracyclo[18.2.2.14,8.112,15]hexacosa-4(26),5,7,13,15(25)-pentaene-2,18-dione
CID 135099863

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-methyl-10-oxa-2,14,15,16,22-pentazatetracyclo[20.2.2.114,17.04,9]heptacosa-4(9),5,7,15,17(27)-pentaene-3,21-dione?
The IUPAC name of 6-methoxy-2-methyl-10-oxa-2,14,15,16,22-pentazatetracyclo[20.2.2.114,17.04,9]heptacosa-4(9),5,7,15,17(27)-pentaene-3,21-dione (CID 135115148) is 6-methoxy-2-methyl-10-oxa-2,14,15,16,22-pentazatetracyclo[20.2.2.114,17.04,9]heptacosa-4(9),5,7,15,17(27)-pentaene-3,21-dione.
What is the SMILES notation for 6-methoxy-2-methyl-10-oxa-2,14,15,16,22-pentazatetracyclo[20.2.2.114,17.04,9]heptacosa-4(9),5,7,15,17(27)-pentaene-3,21-dione?
The canonical SMILES for 6-methoxy-2-methyl-10-oxa-2,14,15,16,22-pentazatetracyclo[20.2.2.114,17.04,9]heptacosa-4(9),5,7,15,17(27)-pentaene-3,21-dione is COc1ccc2c(c1)C(=O)N(C)C1CCN(CC1)C(=O)CCCc1cn(nn1)CCCO2.
What is the InChIKey of 6-methoxy-2-methyl-10-oxa-2,14,15,16,22-pentazatetracyclo[20.2.2.114,17.04,9]heptacosa-4(9),5,7,15,17(27)-pentaene-3,21-dione?
The InChIKey is JYUFLKMHFHBQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-26-18-9-12-27(13-10-18)22(29)6-3-5-17-16-28(25-24-17)11-4-14-32-21-8-7-19(31-2)15-20(21)23(26)30/h7-8,15-16,18H,3-6,9-14H2,1-2H3.
What are the key properties of 6-methoxy-2-methyl-10-oxa-2,14,15,16,22-pentazatetracyclo[20.2.2.114,17.04,9]heptacosa-4(9),5,7,15,17(27)-pentaene-3,21-dione?
6-methoxy-2-methyl-10-oxa-2,14,15,16,22-pentazatetracyclo[20.2.2.114,17.04,9]heptacosa-4(9),5,7,15,17(27)-pentaene-3,21-dione has a molecular weight of 441.53 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-methyl-10-oxa-2,14,15,16,22-pentazatetracyclo[20.2.2.114,17.04,9]heptacosa-4(9),5,7,15,17(27)-pentaene-3,21-dione is sourced from PubChem (CID 135115148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).