N-(1-methylazetidin-3-yl)-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

C27H29N9O2 — CID 135907024

IUPACN-(1-methylazetidin-3-yl)-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
SMILESCN1CC(NC(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1
InChIInChI=1S/C27H29N9O2/c1-35-15-22(16-35)30-25(38)17-7-4-8-19(12-17)32-27-34-26-31-21-10-5-9-20(13-21)29-23(37)11-3-2-6-18-14-28-36(27)24(18)33-26/h4-5,7-10,12-14,22H,2-3,6,11,15-16H2,1H3,(H,29,37)(H,30,38)(H2,31,32,33,34)
InChIKeySTECKDJBHFHIIX-UHFFFAOYSA-N
MW511.59 g/mol
LogP3.32
Rot. Bonds4

About N-(1-methylazetidin-3-yl)-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-(1-methylazetidin-3-yl)-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 135907024) has the molecular formula C27H29N9O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is N-(1-methylazetidin-3-yl)-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-(1-methylazetidin-3-yl)-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 CID135907024
Molecular FormulaC27H29N9O2
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC NameN-(1-methylazetidin-3-yl)-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
SMILESCN1CC(NC(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1
InChIInChI=1S/C27H29N9O2/c1-35-15-22(16-35)30-25(38)17-7-4-8-19(12-17)32-27-34-26-31-21-10-5-9-20(13-21)29-23(37)11-3-2-6-18-14-28-36(27)24(18)33-26/h4-5,7-10,12-14,22H,2-3,6,11,15-16H2,1H3,(H,29,37)(H,30,38)(H2,31,32,33,34)
InChIKeySTECKDJBHFHIIX-UHFFFAOYSA-N
XLogP3.32
TPSA128.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-(1-methylazetidin-3-yl)-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-(1-methylazetidin-3-yl)-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-(1-methylazetidin-3-yl)-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 135907024) is N-(1-methylazetidin-3-yl)-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-(1-methylazetidin-3-yl)-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-(1-methylazetidin-3-yl)-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 CN1CC(NC(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1.
What is the InChIKey of N-(1-methylazetidin-3-yl)-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 STECKDJBHFHIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O2/c1-35-15-22(16-35)30-25(38)17-7-4-8-19(12-17)32-27-34-26-31-21-10-5-9-20(13-21)29-23(37)11-3-2-6-18-14-28-36(27)24(18)33-26/h4-5,7-10,12-14,22H,2-3,6,11,15-16H2,1H3,(H,29,37)(H,30,38)(H2,31,32,33,34).
What are the key properties of N-(1-methylazetidin-3-yl)-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-(1-methylazetidin-3-yl)-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 511.59 g/mol, XLogP of 3.32, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylazetidin-3-yl)-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 135907024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).