N-[2-(dimethylamino)ethyl]-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

C27H31N9O2 — CID 135907025

IUPACN-[2-(dimethylamino)ethyl]-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)CCNC(=O)c1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1
InChIInChI=1S/C27H31N9O2/c1-35(2)14-13-28-25(38)18-8-5-9-20(15-18)32-27-34-26-31-22-11-6-10-21(16-22)30-23(37)12-4-3-7-19-17-29-36(27)24(19)33-26/h5-6,8-11,15-17H,3-4,7,12-14H2,1-2H3,(H,28,38)(H,30,37)(H2,31,32,33,34)
InChIKeyRHLSVEXDNGVVDO-UHFFFAOYSA-N
MW513.61 g/mol
LogP3.57
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-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]-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 135907025) has the molecular formula C27H31N9O2 and a molecular weight of 513.61 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-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]-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 CID135907025
Molecular FormulaC27H31N9O2
Molecular Weight513.61 g/mol
Exact Mass513.26
IUPAC NameN-[2-(dimethylamino)ethyl]-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)CCNC(=O)c1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1
InChIInChI=1S/C27H31N9O2/c1-35(2)14-13-28-25(38)18-8-5-9-20(15-18)32-27-34-26-31-22-11-6-10-21(16-22)30-23(37)12-4-3-7-19-17-29-36(27)24(19)33-26/h5-6,8-11,15-17H,3-4,7,12-14H2,1-2H3,(H,28,38)(H,30,37)(H2,31,32,33,34)
InChIKeyRHLSVEXDNGVVDO-UHFFFAOYSA-N
XLogP3.57
TPSA128.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[2-(dimethylamino)ethyl]-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]-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]-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 135907025) is N-[2-(dimethylamino)ethyl]-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]-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]-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)CCNC(=O)c1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-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 RHLSVEXDNGVVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O2/c1-35(2)14-13-28-25(38)18-8-5-9-20(15-18)32-27-34-26-31-22-11-6-10-21(16-22)30-23(37)12-4-3-7-19-17-29-36(27)24(19)33-26/h5-6,8-11,15-17H,3-4,7,12-14H2,1-2H3,(H,28,38)(H,30,37)(H2,31,32,33,34).
What are the key properties of N-[2-(dimethylamino)ethyl]-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]-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 513.61 g/mol, XLogP of 3.57, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-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 135907025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).