10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

C24H30N8O3S — CID 86299004

IUPAC10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESO=C1Nc2cn(CCN3CCCCC3)nc2C(=O)NCCOCCNc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C24H30N8O3S/c33-22-19-16-36-24(29-19)17-4-5-25-20(14-17)26-6-12-35-13-7-27-23(34)21-18(28-22)15-32(30-21)11-10-31-8-2-1-3-9-31/h4-5,14-16H,1-3,6-13H2,(H,25,26)(H,27,34)(H,28,33)
InChIKeyCNTCHGFGUKKGFP-UHFFFAOYSA-N
MW510.62 g/mol
LogP2.31
Rot. Bonds3

About 10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (PubChem CID 86299004) has the molecular formula C24H30N8O3S and a molecular weight of 510.62 g/mol. Its IUPAC name is 10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.

Molecular Properties

Compound Name10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
PubChem CID86299004
Molecular FormulaC24H30N8O3S
Molecular Weight510.62 g/mol
Exact Mass510.22
IUPAC Name10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESO=C1Nc2cn(CCN3CCCCC3)nc2C(=O)NCCOCCNc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C24H30N8O3S/c33-22-19-16-36-24(29-19)17-4-5-25-20(14-17)26-6-12-35-13-7-27-23(34)21-18(28-22)15-32(30-21)11-10-31-8-2-1-3-9-31/h4-5,14-16H,1-3,6-13H2,(H,25,26)(H,27,34)(H,28,33)
InChIKeyCNTCHGFGUKKGFP-UHFFFAOYSA-N
XLogP2.31
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The IUPAC name of 10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (CID 86299004) is 10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.
What is the SMILES notation for 10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The canonical SMILES for 10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is O=C1Nc2cn(CCN3CCCCC3)nc2C(=O)NCCOCCNc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The InChIKey is CNTCHGFGUKKGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O3S/c33-22-19-16-36-24(29-19)17-4-5-25-20(14-17)26-6-12-35-13-7-27-23(34)21-18(28-22)15-32(30-21)11-10-31-8-2-1-3-9-31/h4-5,14-16H,1-3,6-13H2,(H,25,26)(H,27,34)(H,28,33).
What are the key properties of 10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione has a molecular weight of 510.62 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is sourced from PubChem (CID 86299004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).