18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-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-9-one

C29H33N9O2 — CID 135907021

IUPAC18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-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-9-one
SMILESCN(C)C1CCN(C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1
InChIInChI=1S/C29H33N9O2/c1-36(2)24-13-14-37(18-24)27(40)19-8-5-9-21(15-19)33-29-35-28-32-23-11-6-10-22(16-23)31-25(39)12-4-3-7-20-17-30-38(29)26(20)34-28/h5-6,8-11,15-17,24H,3-4,7,12-14,18H2,1-2H3,(H,31,39)(H2,32,33,34,35)
InChIKeyCUPFQSMADNCPMD-UHFFFAOYSA-N
MW539.64 g/mol
LogP4.05
Rot. Bonds4

About 18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-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-9-one

18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-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-9-one (PubChem CID 135907021) has the molecular formula C29H33N9O2 and a molecular weight of 539.64 g/mol. Its IUPAC name is 18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-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-9-one.

Molecular Properties

Compound Name18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-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-9-one
PubChem CID135907021
Molecular FormulaC29H33N9O2
Molecular Weight539.64 g/mol
Exact Mass539.28
IUPAC Name18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-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-9-one
SMILESCN(C)C1CCN(C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1
InChIInChI=1S/C29H33N9O2/c1-36(2)24-13-14-37(18-24)27(40)19-8-5-9-21(15-19)33-29-35-28-32-23-11-6-10-22(16-23)31-25(39)12-4-3-7-20-17-30-38(29)26(20)34-28/h5-6,8-11,15-17,24H,3-4,7,12-14,18H2,1-2H3,(H,31,39)(H2,32,33,34,35)
InChIKeyCUPFQSMADNCPMD-UHFFFAOYSA-N
XLogP4.05
TPSA119.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-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-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-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-9-one?
The IUPAC name of 18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-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-9-one (CID 135907021) is 18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-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-9-one.
What is the SMILES notation for 18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-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-9-one?
The canonical SMILES for 18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-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-9-one is CN(C)C1CCN(C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1.
What is the InChIKey of 18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-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-9-one?
The InChIKey is CUPFQSMADNCPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O2/c1-36(2)24-13-14-37(18-24)27(40)19-8-5-9-21(15-19)33-29-35-28-32-23-11-6-10-22(16-23)31-25(39)12-4-3-7-20-17-30-38(29)26(20)34-28/h5-6,8-11,15-17,24H,3-4,7,12-14,18H2,1-2H3,(H,31,39)(H2,32,33,34,35).
What are the key properties of 18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-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-9-one?
18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-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-9-one has a molecular weight of 539.64 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-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-9-one is sourced from PubChem (CID 135907021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).