N-[2-(dimethylamino)ethyl]-N-methyl-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide

C28H33N9O2 — CID 135907026

IUPACN-[2-(dimethylamino)ethyl]-N-methyl-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide
SMILESCN(C)CCN(C)C(=O)c1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1
InChIInChI=1S/C28H33N9O2/c1-35(2)14-15-36(3)26(39)19-9-6-10-21(16-19)32-28-34-27-31-23-12-7-11-22(17-23)30-24(38)13-5-4-8-20-18-29-37(28)25(20)33-27/h6-7,9-12,16-18H,4-5,8,13-15H2,1-3H3,(H,30,38)(H2,31,32,33,34)
InChIKeyNVQSWEHEFJXOED-UHFFFAOYSA-N
MW527.63 g/mol
LogP3.91
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-N-methyl-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide

N-[2-(dimethylamino)ethyl]-N-methyl-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide (PubChem CID 135907026) has the molecular formula C28H33N9O2 and a molecular weight of 527.63 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-methyl-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-methyl-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide
PubChem CID135907026
Molecular FormulaC28H33N9O2
Molecular Weight527.63 g/mol
Exact Mass527.28
IUPAC NameN-[2-(dimethylamino)ethyl]-N-methyl-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide
SMILESCN(C)CCN(C)C(=O)c1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1
InChIInChI=1S/C28H33N9O2/c1-35(2)14-15-36(3)26(39)19-9-6-10-21(16-19)32-28-34-27-31-23-12-7-11-22(17-23)30-24(38)13-5-4-8-20-18-29-37(28)25(20)33-27/h6-7,9-12,16-18H,4-5,8,13-15H2,1-3H3,(H,30,38)(H2,31,32,33,34)
InChIKeyNVQSWEHEFJXOED-UHFFFAOYSA-N
XLogP3.91
TPSA119.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[2-(dimethylamino)ethyl]-N-methyl-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-methyl-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-methyl-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide (CID 135907026) is N-[2-(dimethylamino)ethyl]-N-methyl-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-methyl-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-methyl-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide is CN(C)CCN(C)C(=O)c1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-methyl-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide?
The InChIKey is NVQSWEHEFJXOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O2/c1-35(2)14-15-36(3)26(39)19-9-6-10-21(16-19)32-28-34-27-31-23-12-7-11-22(17-23)30-24(38)13-5-4-8-20-18-29-37(28)25(20)33-27/h6-7,9-12,16-18H,4-5,8,13-15H2,1-3H3,(H,30,38)(H2,31,32,33,34).
What are the key properties of N-[2-(dimethylamino)ethyl]-N-methyl-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide?
N-[2-(dimethylamino)ethyl]-N-methyl-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide has a molecular weight of 527.63 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-methyl-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide is sourced from PubChem (CID 135907026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).