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

C28H32ClN5O3 — CID 162144208

IUPAC10-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
SMILESCOc1ccc2cc1OCCCNC(=O)C1CCCCN1Cc1ccc(Cl)c(c1)Cc1cc(ncn1)N2
InChIInChI=1S/C28H32ClN5O3/c1-36-25-9-7-21-15-26(25)37-12-4-10-30-28(35)24-5-2-3-11-34(24)17-19-6-8-23(29)20(13-19)14-22-16-27(33-21)32-18-31-22/h6-9,13,15-16,18,24H,2-5,10-12,14,17H2,1H3,(H,30,35)(H,31,32,33)
InChIKeyZKIIAHCXBZHPSH-UHFFFAOYSA-N
MW522.05 g/mol
LogP4.73
Rot. Bonds1

About 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

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 (PubChem CID 162144208) has the molecular formula C28H32ClN5O3 and a molecular weight of 522.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID162144208
Molecular FormulaC28H32ClN5O3
Molecular Weight522.05 g/mol
Exact Mass521.22
IUPAC Name10-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
SMILESCOc1ccc2cc1OCCCNC(=O)C1CCCCN1Cc1ccc(Cl)c(c1)Cc1cc(ncn1)N2
InChIInChI=1S/C28H32ClN5O3/c1-36-25-9-7-21-15-26(25)37-12-4-10-30-28(35)24-5-2-3-11-34(24)17-19-6-8-23(29)20(13-19)14-22-16-27(33-21)32-18-31-22/h6-9,13,15-16,18,24H,2-5,10-12,14,17H2,1H3,(H,30,35)(H,31,32,33)
InChIKeyZKIIAHCXBZHPSH-UHFFFAOYSA-N
XLogP4.73
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.05
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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
28-butan-2-yl-10-methyl-26-oxa-2,4,6,8,15,22-hexazapentacyclo[25.3.1.13,7.19,13.015,20]tritriaconta-1(31),3(33),4,6,9,11,13(32),27,29-nonaen-21-one
CID 143239578
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
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
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-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-ethyl-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaen-20-one;methane
CID 159103116
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-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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2cc1OCCCNC(=O)C1CCCCN1Cc1ccc(Cl)c(c1)Cc1cc(ncn1)N2.
What is the InChIKey of 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?
The InChIKey is ZKIIAHCXBZHPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O3/c1-36-25-9-7-21-15-26(25)37-12-4-10-30-28(35)24-5-2-3-11-34(24)17-19-6-8-23(29)20(13-19)14-22-16-27(33-21)32-18-31-22/h6-9,13,15-16,18,24H,2-5,10-12,14,17H2,1H3,(H,30,35)(H,31,32,33).
What are the key properties of 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?
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 has a molecular weight of 522.05 g/mol, XLogP of 4.73, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162144208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).