18-[3-[3-(diethylamino)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

C31H37N9O2 — CID 135907029

IUPAC18-[3-[3-(diethylamino)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
SMILESCCN(CC)C1CCN(C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1
InChIInChI=1S/C31H37N9O2/c1-3-38(4-2)26-15-16-39(20-26)29(42)21-10-7-11-23(17-21)35-31-37-30-34-25-13-8-12-24(18-25)33-27(41)14-6-5-9-22-19-32-40(31)28(22)36-30/h7-8,10-13,17-19,26H,3-6,9,14-16,20H2,1-2H3,(H,33,41)(H2,34,35,36,37)
InChIKeyFQRYLKNLDGVRTQ-UHFFFAOYSA-N
MW567.70 g/mol
LogP4.83
Rot. Bonds6

About 18-[3-[3-(diethylamino)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-(diethylamino)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 135907029) has the molecular formula C31H37N9O2 and a molecular weight of 567.70 g/mol. Its IUPAC name is 18-[3-[3-(diethylamino)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-(diethylamino)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 CID135907029
Molecular FormulaC31H37N9O2
Molecular Weight567.70 g/mol
Exact Mass567.31
IUPAC Name18-[3-[3-(diethylamino)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
SMILESCCN(CC)C1CCN(C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1
InChIInChI=1S/C31H37N9O2/c1-3-38(4-2)26-15-16-39(20-26)29(42)21-10-7-11-23(17-21)35-31-37-30-34-25-13-8-12-24(18-25)33-27(41)14-6-5-9-22-19-32-40(31)28(22)36-30/h7-8,10-13,17-19,26H,3-6,9,14-16,20H2,1-2H3,(H,33,41)(H2,34,35,36,37)
InChIKeyFQRYLKNLDGVRTQ-UHFFFAOYSA-N
XLogP4.83
TPSA119.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.70
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 18-[3-[3-(diethylamino)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-(diethylamino)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-(diethylamino)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 135907029) is 18-[3-[3-(diethylamino)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-(diethylamino)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-(diethylamino)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 CCN(CC)C1CCN(C(=O)c2cccc(Nc3nc4nc5c(cnn35)CCCCC(=O)Nc3cccc(c3)N4)c2)C1.
What is the InChIKey of 18-[3-[3-(diethylamino)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 FQRYLKNLDGVRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9O2/c1-3-38(4-2)26-15-16-39(20-26)29(42)21-10-7-11-23(17-21)35-31-37-30-34-25-13-8-12-24(18-25)33-27(41)14-6-5-9-22-19-32-40(31)28(22)36-30/h7-8,10-13,17-19,26H,3-6,9,14-16,20H2,1-2H3,(H,33,41)(H2,34,35,36,37).
What are the key properties of 18-[3-[3-(diethylamino)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-(diethylamino)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 567.70 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[3-[3-(diethylamino)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 135907029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).