4-amino-5,22-bis(methylamino)-2,9,16,20,21,24-hexazapentacyclo[16.5.2.13,7.09,14.021,25]hexacosa-1(24),3,5,7(26),18(25),19,22-heptaen-17-one

C22H29N9O — CID 169191119

IUPAC4-amino-5,22-bis(methylamino)-2,9,16,20,21,24-hexazapentacyclo[16.5.2.13,7.09,14.021,25]hexacosa-1(24),3,5,7(26),18(25),19,22-heptaen-17-one
SMILESCNc1cc2cc(c1N)Nc1cc(NC)n3ncc(c3n1)C(=O)NCC1CCCCN1C2
InChIInChI=1S/C22H29N9O/c1-24-16-7-13-8-17(20(16)23)28-18-9-19(25-2)31-21(29-18)15(11-27-31)22(32)26-10-14-5-3-4-6-30(14)12-13/h7-9,11,14,24-25H,3-6,10,12,23H2,1-2H3,(H,26,32)(H,28,29)
InChIKeyIDBSLNIAMPVYMN-UHFFFAOYSA-N
MW435.54 g/mol
LogP2.24
Rot. Bonds2

About 4-amino-5,22-bis(methylamino)-2,9,16,20,21,24-hexazapentacyclo[16.5.2.13,7.09,14.021,25]hexacosa-1(24),3,5,7(26),18(25),19,22-heptaen-17-one

4-amino-5,22-bis(methylamino)-2,9,16,20,21,24-hexazapentacyclo[16.5.2.13,7.09,14.021,25]hexacosa-1(24),3,5,7(26),18(25),19,22-heptaen-17-one (PubChem CID 169191119) has the molecular formula C22H29N9O and a molecular weight of 435.54 g/mol. Its IUPAC name is 4-amino-5,22-bis(methylamino)-2,9,16,20,21,24-hexazapentacyclo[16.5.2.13,7.09,14.021,25]hexacosa-1(24),3,5,7(26),18(25),19,22-heptaen-17-one.

Molecular Properties

Compound Name4-amino-5,22-bis(methylamino)-2,9,16,20,21,24-hexazapentacyclo[16.5.2.13,7.09,14.021,25]hexacosa-1(24),3,5,7(26),18(25),19,22-heptaen-17-one
PubChem CID169191119
Molecular FormulaC22H29N9O
Molecular Weight435.54 g/mol
Exact Mass435.25
IUPAC Name4-amino-5,22-bis(methylamino)-2,9,16,20,21,24-hexazapentacyclo[16.5.2.13,7.09,14.021,25]hexacosa-1(24),3,5,7(26),18(25),19,22-heptaen-17-one
SMILESCNc1cc2cc(c1N)Nc1cc(NC)n3ncc(c3n1)C(=O)NCC1CCCCN1C2
InChIInChI=1S/C22H29N9O/c1-24-16-7-13-8-17(20(16)23)28-18-9-19(25-2)31-21(29-18)15(11-27-31)22(32)26-10-14-5-3-4-6-30(14)12-13/h7-9,11,14,24-25H,3-6,10,12,23H2,1-2H3,(H,26,32)(H,28,29)
InChIKeyIDBSLNIAMPVYMN-UHFFFAOYSA-N
XLogP2.24
TPSA124.64 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 52.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-amino-5,22-bis(methylamino)-2,9,16,20,21,24-hexazapentacyclo[16.5.2.13,7.09,14.021,25]hexacosa-1(24),3,5,7(26),18(25),19,22-heptaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5,22-bis(methylamino)-2,9,16,20,21,24-hexazapentacyclo[16.5.2.13,7.09,14.021,25]hexacosa-1(24),3,5,7(26),18(25),19,22-heptaen-17-one?
The IUPAC name of 4-amino-5,22-bis(methylamino)-2,9,16,20,21,24-hexazapentacyclo[16.5.2.13,7.09,14.021,25]hexacosa-1(24),3,5,7(26),18(25),19,22-heptaen-17-one (CID 169191119) is 4-amino-5,22-bis(methylamino)-2,9,16,20,21,24-hexazapentacyclo[16.5.2.13,7.09,14.021,25]hexacosa-1(24),3,5,7(26),18(25),19,22-heptaen-17-one.
What is the SMILES notation for 4-amino-5,22-bis(methylamino)-2,9,16,20,21,24-hexazapentacyclo[16.5.2.13,7.09,14.021,25]hexacosa-1(24),3,5,7(26),18(25),19,22-heptaen-17-one?
The canonical SMILES for 4-amino-5,22-bis(methylamino)-2,9,16,20,21,24-hexazapentacyclo[16.5.2.13,7.09,14.021,25]hexacosa-1(24),3,5,7(26),18(25),19,22-heptaen-17-one is CNc1cc2cc(c1N)Nc1cc(NC)n3ncc(c3n1)C(=O)NCC1CCCCN1C2.
What is the InChIKey of 4-amino-5,22-bis(methylamino)-2,9,16,20,21,24-hexazapentacyclo[16.5.2.13,7.09,14.021,25]hexacosa-1(24),3,5,7(26),18(25),19,22-heptaen-17-one?
The InChIKey is IDBSLNIAMPVYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N9O/c1-24-16-7-13-8-17(20(16)23)28-18-9-19(25-2)31-21(29-18)15(11-27-31)22(32)26-10-14-5-3-4-6-30(14)12-13/h7-9,11,14,24-25H,3-6,10,12,23H2,1-2H3,(H,26,32)(H,28,29).
What are the key properties of 4-amino-5,22-bis(methylamino)-2,9,16,20,21,24-hexazapentacyclo[16.5.2.13,7.09,14.021,25]hexacosa-1(24),3,5,7(26),18(25),19,22-heptaen-17-one?
4-amino-5,22-bis(methylamino)-2,9,16,20,21,24-hexazapentacyclo[16.5.2.13,7.09,14.021,25]hexacosa-1(24),3,5,7(26),18(25),19,22-heptaen-17-one has a molecular weight of 435.54 g/mol, XLogP of 2.24, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5,22-bis(methylamino)-2,9,16,20,21,24-hexazapentacyclo[16.5.2.13,7.09,14.021,25]hexacosa-1(24),3,5,7(26),18(25),19,22-heptaen-17-one is sourced from PubChem (CID 169191119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).