20-(methylamino)-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(23),2,4(12),5,10,15,17,19,21-nonaene-8,14-dione

C20H13N5O2 — CID 142163304

IUPAC20-(methylamino)-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(23),2,4(12),5,10,15,17,19,21-nonaene-8,14-dione
SMILESCNc1ccc2c3c1cccc3c(=O)n1c3cc4[nH]c(=O)[nH]c4cc3nc21
InChIInChI=1S/C20H13N5O2/c1-21-12-6-5-10-17-9(12)3-2-4-11(17)19(26)25-16-8-14-13(23-20(27)24-14)7-15(16)22-18(10)25/h2-8,21H,1H3,(H2,23,24,27)
InChIKeyRPUCCGWDEKNXPT-UHFFFAOYSA-N
MW355.36 g/mol
LogP2.80
Rot. Bonds1

About 20-(methylamino)-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(23),2,4(12),5,10,15,17,19,21-nonaene-8,14-dione

20-(methylamino)-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(23),2,4(12),5,10,15,17,19,21-nonaene-8,14-dione (PubChem CID 142163304) has the molecular formula C20H13N5O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 20-(methylamino)-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(23),2,4(12),5,10,15,17,19,21-nonaene-8,14-dione.

Molecular Properties

Compound Name20-(methylamino)-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(23),2,4(12),5,10,15,17,19,21-nonaene-8,14-dione
PubChem CID142163304
Molecular FormulaC20H13N5O2
Molecular Weight355.36 g/mol
Exact Mass355.11
IUPAC Name20-(methylamino)-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(23),2,4(12),5,10,15,17,19,21-nonaene-8,14-dione
SMILESCNc1ccc2c3c1cccc3c(=O)n1c3cc4[nH]c(=O)[nH]c4cc3nc21
InChIInChI=1S/C20H13N5O2/c1-21-12-6-5-10-17-9(12)3-2-4-11(17)19(26)25-16-8-14-13(23-20(27)24-14)7-15(16)22-18(10)25/h2-8,21H,1H3,(H2,23,24,27)
InChIKeyRPUCCGWDEKNXPT-UHFFFAOYSA-N
XLogP2.80
TPSA95.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 20-(methylamino)-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(23),2,4(12),5,10,15,17,19,21-nonaene-8,14-dione with MolForge

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Related Compounds

6-methyl-17-(methylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
CID 71052683
15-(methylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 4999170
(8,14-dioxo-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15(23),16,18,20-nonaen-17-yl)methanesulfonic acid
CID 167103784
6,7,20,21-tetramethyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione
CID 146510594
17-(hexylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 132556769
6,7-dimethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
CID 130292846
15-amino-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 3512510
7-ethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
CID 628766
3,13,20,30-tetrazadecacyclo[16.16.2.02,13.04,12.06,10.015,35.019,30.021,29.023,27.032,36]hexatriaconta-1(35),2,4(12),5,10,15,17,19,21(29),22,27,32(36),33-tridecaene-14,31-dione
CID 20762340
2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one;ethane
CID 157262786
6-[(6-methyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]hexyl prop-2-enoate
CID 11691000
17-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 141341157

Frequently Asked Questions

What is the IUPAC name of 20-(methylamino)-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(23),2,4(12),5,10,15,17,19,21-nonaene-8,14-dione?
The IUPAC name of 20-(methylamino)-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(23),2,4(12),5,10,15,17,19,21-nonaene-8,14-dione (CID 142163304) is 20-(methylamino)-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(23),2,4(12),5,10,15,17,19,21-nonaene-8,14-dione.
What is the SMILES notation for 20-(methylamino)-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(23),2,4(12),5,10,15,17,19,21-nonaene-8,14-dione?
The canonical SMILES for 20-(methylamino)-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(23),2,4(12),5,10,15,17,19,21-nonaene-8,14-dione is CNc1ccc2c3c1cccc3c(=O)n1c3cc4[nH]c(=O)[nH]c4cc3nc21.
What is the InChIKey of 20-(methylamino)-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(23),2,4(12),5,10,15,17,19,21-nonaene-8,14-dione?
The InChIKey is RPUCCGWDEKNXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O2/c1-21-12-6-5-10-17-9(12)3-2-4-11(17)19(26)25-16-8-14-13(23-20(27)24-14)7-15(16)22-18(10)25/h2-8,21H,1H3,(H2,23,24,27).
What are the key properties of 20-(methylamino)-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(23),2,4(12),5,10,15,17,19,21-nonaene-8,14-dione?
20-(methylamino)-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(23),2,4(12),5,10,15,17,19,21-nonaene-8,14-dione has a molecular weight of 355.36 g/mol, XLogP of 2.80, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(methylamino)-3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(23),2,4(12),5,10,15,17,19,21-nonaene-8,14-dione is sourced from PubChem (CID 142163304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).