(9Z)-18-[[(9Z)-17-amino-20-oxo-14-oxa-1,4,16,19,22-pentazatetracyclo[13.5.2.03,8.018,21]docosa-3(8),4,6,9,15,17,21-heptaen-6-yl]amino]-15-oxa-1,4,17,20,23-pentazatetracyclo[14.5.2.03,8.019,22]tricosa-3(8),4,6,9,16,18,22-heptaen-21-one

C33H32N12O4 — CID 155257079

IUPAC(9Z)-18-[[(9Z)-17-amino-20-oxo-14-oxa-1,4,16,19,22-pentazatetracyclo[13.5.2.03,8.018,21]docosa-3(8),4,6,9,15,17,21-heptaen-6-yl]amino]-15-oxa-1,4,17,20,23-pentazatetracyclo[14.5.2.03,8.019,22]tricosa-3(8),4,6,9,16,18,22-heptaen-21-one
SMILESNc1nc2nc3c1[nH]c(=O)n3Cc1ncc(Nc3nc4nc5c3[nH]c(=O)n5Cc3ncccc3/C=C/CCCCO4)cc1/C=C\CCCO2
InChIInChI=1S/C33H32N12O4/c34-26-24-28-42-30(40-26)48-14-7-3-5-10-20-15-21(16-36-23(20)18-44(28)32(46)38-24)37-27-25-29-43-31(41-27)49-13-6-2-1-4-9-19-11-8-12-35-22(19)17-45(29)33(47)39-25/h4-5,8-12,15-16H,1-3,6-7,13-14,17-18H2,(H,38,46)(H,39,47)(H2,34,40,42)(H,37,41,43)/b9-4+,10-5-
InChIKeyWUQBQNDJMJFSJU-FTBRZUGYSA-N
MW660.70 g/mol
LogP3.53
Rot. Bonds2

About (9Z)-18-[[(9Z)-17-amino-20-oxo-14-oxa-1,4,16,19,22-pentazatetracyclo[13.5.2.03,8.018,21]docosa-3(8),4,6,9,15,17,21-heptaen-6-yl]amino]-15-oxa-1,4,17,20,23-pentazatetracyclo[14.5.2.03,8.019,22]tricosa-3(8),4,6,9,16,18,22-heptaen-21-one

(9Z)-18-[[(9Z)-17-amino-20-oxo-14-oxa-1,4,16,19,22-pentazatetracyclo[13.5.2.03,8.018,21]docosa-3(8),4,6,9,15,17,21-heptaen-6-yl]amino]-15-oxa-1,4,17,20,23-pentazatetracyclo[14.5.2.03,8.019,22]tricosa-3(8),4,6,9,16,18,22-heptaen-21-one (PubChem CID 155257079) has the molecular formula C33H32N12O4 and a molecular weight of 660.70 g/mol. Its IUPAC name is (9Z)-18-[[(9Z)-17-amino-20-oxo-14-oxa-1,4,16,19,22-pentazatetracyclo[13.5.2.03,8.018,21]docosa-3(8),4,6,9,15,17,21-heptaen-6-yl]amino]-15-oxa-1,4,17,20,23-pentazatetracyclo[14.5.2.03,8.019,22]tricosa-3(8),4,6,9,16,18,22-heptaen-21-one.

Molecular Properties

Compound Name(9Z)-18-[[(9Z)-17-amino-20-oxo-14-oxa-1,4,16,19,22-pentazatetracyclo[13.5.2.03,8.018,21]docosa-3(8),4,6,9,15,17,21-heptaen-6-yl]amino]-15-oxa-1,4,17,20,23-pentazatetracyclo[14.5.2.03,8.019,22]tricosa-3(8),4,6,9,16,18,22-heptaen-21-one
PubChem CID155257079
Molecular FormulaC33H32N12O4
Molecular Weight660.70 g/mol
Exact Mass660.27
IUPAC Name(9Z)-18-[[(9Z)-17-amino-20-oxo-14-oxa-1,4,16,19,22-pentazatetracyclo[13.5.2.03,8.018,21]docosa-3(8),4,6,9,15,17,21-heptaen-6-yl]amino]-15-oxa-1,4,17,20,23-pentazatetracyclo[14.5.2.03,8.019,22]tricosa-3(8),4,6,9,16,18,22-heptaen-21-one
SMILESNc1nc2nc3c1[nH]c(=O)n3Cc1ncc(Nc3nc4nc5c3[nH]c(=O)n5Cc3ncccc3/C=C/CCCCO4)cc1/C=C\CCCO2
InChIInChI=1S/C33H32N12O4/c34-26-24-28-42-30(40-26)48-14-7-3-5-10-20-15-21(16-36-23(20)18-44(28)32(46)38-24)37-27-25-29-43-31(41-27)49-13-6-2-1-4-9-19-11-8-12-35-22(19)17-45(29)33(47)39-25/h4-5,8-12,15-16H,1-3,6-7,13-14,17-18H2,(H,38,46)(H,39,47)(H2,34,40,42)(H,37,41,43)/b9-4+,10-5-
InChIKeyWUQBQNDJMJFSJU-FTBRZUGYSA-N
XLogP3.53
TPSA209.43 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.70
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (9Z)-18-[[(9Z)-17-amino-20-oxo-14-oxa-1,4,16,19,22-pentazatetracyclo[13.5.2.03,8.018,21]docosa-3(8),4,6,9,15,17,21-heptaen-6-yl]amino]-15-oxa-1,4,17,20,23-pentazatetracyclo[14.5.2.03,8.019,22]tricosa-3(8),4,6,9,16,18,22-heptaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9Z)-18-[[(9Z)-17-amino-20-oxo-14-oxa-1,4,16,19,22-pentazatetracyclo[13.5.2.03,8.018,21]docosa-3(8),4,6,9,15,17,21-heptaen-6-yl]amino]-15-oxa-1,4,17,20,23-pentazatetracyclo[14.5.2.03,8.019,22]tricosa-3(8),4,6,9,16,18,22-heptaen-21-one?
The IUPAC name of (9Z)-18-[[(9Z)-17-amino-20-oxo-14-oxa-1,4,16,19,22-pentazatetracyclo[13.5.2.03,8.018,21]docosa-3(8),4,6,9,15,17,21-heptaen-6-yl]amino]-15-oxa-1,4,17,20,23-pentazatetracyclo[14.5.2.03,8.019,22]tricosa-3(8),4,6,9,16,18,22-heptaen-21-one (CID 155257079) is (9Z)-18-[[(9Z)-17-amino-20-oxo-14-oxa-1,4,16,19,22-pentazatetracyclo[13.5.2.03,8.018,21]docosa-3(8),4,6,9,15,17,21-heptaen-6-yl]amino]-15-oxa-1,4,17,20,23-pentazatetracyclo[14.5.2.03,8.019,22]tricosa-3(8),4,6,9,16,18,22-heptaen-21-one.
What is the SMILES notation for (9Z)-18-[[(9Z)-17-amino-20-oxo-14-oxa-1,4,16,19,22-pentazatetracyclo[13.5.2.03,8.018,21]docosa-3(8),4,6,9,15,17,21-heptaen-6-yl]amino]-15-oxa-1,4,17,20,23-pentazatetracyclo[14.5.2.03,8.019,22]tricosa-3(8),4,6,9,16,18,22-heptaen-21-one?
The canonical SMILES for (9Z)-18-[[(9Z)-17-amino-20-oxo-14-oxa-1,4,16,19,22-pentazatetracyclo[13.5.2.03,8.018,21]docosa-3(8),4,6,9,15,17,21-heptaen-6-yl]amino]-15-oxa-1,4,17,20,23-pentazatetracyclo[14.5.2.03,8.019,22]tricosa-3(8),4,6,9,16,18,22-heptaen-21-one is Nc1nc2nc3c1[nH]c(=O)n3Cc1ncc(Nc3nc4nc5c3[nH]c(=O)n5Cc3ncccc3/C=C/CCCCO4)cc1/C=C\CCCO2.
What is the InChIKey of (9Z)-18-[[(9Z)-17-amino-20-oxo-14-oxa-1,4,16,19,22-pentazatetracyclo[13.5.2.03,8.018,21]docosa-3(8),4,6,9,15,17,21-heptaen-6-yl]amino]-15-oxa-1,4,17,20,23-pentazatetracyclo[14.5.2.03,8.019,22]tricosa-3(8),4,6,9,16,18,22-heptaen-21-one?
The InChIKey is WUQBQNDJMJFSJU-FTBRZUGYSA-N. The full InChI is InChI=1S/C33H32N12O4/c34-26-24-28-42-30(40-26)48-14-7-3-5-10-20-15-21(16-36-23(20)18-44(28)32(46)38-24)37-27-25-29-43-31(41-27)49-13-6-2-1-4-9-19-11-8-12-35-22(19)17-45(29)33(47)39-25/h4-5,8-12,15-16H,1-3,6-7,13-14,17-18H2,(H,38,46)(H,39,47)(H2,34,40,42)(H,37,41,43)/b9-4+,10-5-.
What are the key properties of (9Z)-18-[[(9Z)-17-amino-20-oxo-14-oxa-1,4,16,19,22-pentazatetracyclo[13.5.2.03,8.018,21]docosa-3(8),4,6,9,15,17,21-heptaen-6-yl]amino]-15-oxa-1,4,17,20,23-pentazatetracyclo[14.5.2.03,8.019,22]tricosa-3(8),4,6,9,16,18,22-heptaen-21-one?
(9Z)-18-[[(9Z)-17-amino-20-oxo-14-oxa-1,4,16,19,22-pentazatetracyclo[13.5.2.03,8.018,21]docosa-3(8),4,6,9,15,17,21-heptaen-6-yl]amino]-15-oxa-1,4,17,20,23-pentazatetracyclo[14.5.2.03,8.019,22]tricosa-3(8),4,6,9,16,18,22-heptaen-21-one has a molecular weight of 660.70 g/mol, XLogP of 3.53, 2 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-18-[[(9Z)-17-amino-20-oxo-14-oxa-1,4,16,19,22-pentazatetracyclo[13.5.2.03,8.018,21]docosa-3(8),4,6,9,15,17,21-heptaen-6-yl]amino]-15-oxa-1,4,17,20,23-pentazatetracyclo[14.5.2.03,8.019,22]tricosa-3(8),4,6,9,16,18,22-heptaen-21-one is sourced from PubChem (CID 155257079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).