N-[2-(diethylamino)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

C30H37N9O2 — CID 135907030

IUPACN-[2-(diethylamino)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
SMILESCCN(CC)CCN(C)C(=O)c1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1
InChIInChI=1S/C30H37N9O2/c1-4-38(5-2)17-16-37(3)28(41)21-11-8-12-23(18-21)34-30-36-29-33-25-14-9-13-24(19-25)32-26(40)15-7-6-10-22-20-31-39(30)27(22)35-29/h8-9,11-14,18-20H,4-7,10,15-17H2,1-3H3,(H,32,40)(H2,33,34,35,36)
InChIKeyOEDHNLUZBVOQIJ-UHFFFAOYSA-N
MW555.69 g/mol
LogP4.69
Rot. Bonds8

About N-[2-(diethylamino)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-(diethylamino)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 135907030) has the molecular formula C30H37N9O2 and a molecular weight of 555.69 g/mol. Its IUPAC name is N-[2-(diethylamino)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-(diethylamino)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 CID135907030
Molecular FormulaC30H37N9O2
Molecular Weight555.69 g/mol
Exact Mass555.31
IUPAC NameN-[2-(diethylamino)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
SMILESCCN(CC)CCN(C)C(=O)c1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1
InChIInChI=1S/C30H37N9O2/c1-4-38(5-2)17-16-37(3)28(41)21-11-8-12-23(18-21)34-30-36-29-33-25-14-9-13-24(19-25)32-26(40)15-7-6-10-22-20-31-39(30)27(22)35-29/h8-9,11-14,18-20H,4-7,10,15-17H2,1-3H3,(H,32,40)(H2,33,34,35,36)
InChIKeyOEDHNLUZBVOQIJ-UHFFFAOYSA-N
XLogP4.69
TPSA119.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.69
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[2-(diethylamino)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-(diethylamino)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-(diethylamino)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 135907030) is N-[2-(diethylamino)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-(diethylamino)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-(diethylamino)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 CCN(CC)CCN(C)C(=O)c1cccc(Nc2nc3nc4c(cnn24)CCCCC(=O)Nc2cccc(c2)N3)c1.
What is the InChIKey of N-[2-(diethylamino)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 OEDHNLUZBVOQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O2/c1-4-38(5-2)17-16-37(3)28(41)21-11-8-12-23(18-21)34-30-36-29-33-25-14-9-13-24(19-25)32-26(40)15-7-6-10-22-20-31-39(30)27(22)35-29/h8-9,11-14,18-20H,4-7,10,15-17H2,1-3H3,(H,32,40)(H2,33,34,35,36).
What are the key properties of N-[2-(diethylamino)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-(diethylamino)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 555.69 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)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 135907030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).