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

C25H28ClN5O3 — CID 159145103

IUPAC24-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
SMILESCOc1ccc2cc1OCCCC(=O)CCN(C)Cc1cc(ccc1Cl)Nc1cc(ncn1)N2
InChIInChI=1S/C25H28ClN5O3/c1-31-10-9-20(32)4-3-11-34-23-13-19(6-8-22(23)33-2)30-25-14-24(27-16-28-25)29-18-5-7-21(26)17(12-18)15-31/h5-8,12-14,16H,3-4,9-11,15H2,1-2H3,(H2,27,28,29,30)
InChIKeyKIOTWMDQQGQYCF-UHFFFAOYSA-N
MW481.98 g/mol
LogP5.19
Rot. Bonds1

About 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

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 (PubChem CID 159145103) has the molecular formula C25H28ClN5O3 and a molecular weight of 481.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name24-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
PubChem CID159145103
Molecular FormulaC25H28ClN5O3
Molecular Weight481.98 g/mol
Exact Mass481.19
IUPAC Name24-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
SMILESCOc1ccc2cc1OCCCC(=O)CCN(C)Cc1cc(ccc1Cl)Nc1cc(ncn1)N2
InChIInChI=1S/C25H28ClN5O3/c1-31-10-9-20(32)4-3-11-34-23-13-19(6-8-22(23)33-2)30-25-14-24(27-16-28-25)29-18-5-7-21(26)17(12-18)15-31/h5-8,12-14,16H,3-4,9-11,15H2,1-2H3,(H2,27,28,29,30)
InChIKeyKIOTWMDQQGQYCF-UHFFFAOYSA-N
XLogP5.19
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
(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
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
18-methoxy-5,10-dimethyl-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene
CID 59800714
15-methyl-26-oxa-2,4,6,8,15,20-hexazatetracyclo[25.2.2.13,7.19,13]tritriaconta-1(29),3(33),4,6,9,11,13(32),27,30-nonaen-19-one
CID 59375885
5-bromo-18-methoxy-10-methyl-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene;dihydrobromide
CID 24889059
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2cc1OCCCC(=O)CCN(C)Cc1cc(ccc1Cl)Nc1cc(ncn1)N2.
What is the InChIKey of 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?
The InChIKey is KIOTWMDQQGQYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3/c1-31-10-9-20(32)4-3-11-34-23-13-19(6-8-22(23)33-2)30-25-14-24(27-16-28-25)29-18-5-7-21(26)17(12-18)15-31/h5-8,12-14,16H,3-4,9-11,15H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 481.98 g/mol, XLogP of 5.19, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159145103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).