15-[2-(benzylamino)ethyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione

C32H36N8O4S — CID 129015638

IUPAC15-[2-(benzylamino)ethyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione
SMILESO=C1Nc2cn(C3CCOCC3)nc2C(=O)NC(CCNCc2ccccc2)C(=O)NCCCc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C32H36N8O4S/c41-29-25(9-13-33-18-21-5-2-1-3-6-21)36-31(43)28-26(19-40(39-28)24-10-15-44-16-11-24)37-30(42)27-20-45-32(38-27)22-8-14-34-23(17-22)7-4-12-35-29/h1-3,5-6,8,14,17,19-20,24-25,33H,4,7,9-13,15-16,18H2,(H,35,41)(H,36,43)(H,37,42)
InChIKeyOBTAFSFBDRUMRL-UHFFFAOYSA-N
MW628.76 g/mol
LogP3.35
Rot. Bonds6

About 15-[2-(benzylamino)ethyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione

15-[2-(benzylamino)ethyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione (PubChem CID 129015638) has the molecular formula C32H36N8O4S and a molecular weight of 628.76 g/mol. Its IUPAC name is 15-[2-(benzylamino)ethyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione.

Molecular Properties

Compound Name15-[2-(benzylamino)ethyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione
PubChem CID129015638
Molecular FormulaC32H36N8O4S
Molecular Weight628.76 g/mol
Exact Mass628.26
IUPAC Name15-[2-(benzylamino)ethyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione
SMILESO=C1Nc2cn(C3CCOCC3)nc2C(=O)NC(CCNCc2ccccc2)C(=O)NCCCc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C32H36N8O4S/c41-29-25(9-13-33-18-21-5-2-1-3-6-21)36-31(43)28-26(19-40(39-28)24-10-15-44-16-11-24)37-30(42)27-20-45-32(38-27)22-8-14-34-23(17-22)7-4-12-35-29/h1-3,5-6,8,14,17,19-20,24-25,33H,4,7,9-13,15-16,18H2,(H,35,41)(H,36,43)(H,37,42)
InChIKeyOBTAFSFBDRUMRL-UHFFFAOYSA-N
XLogP3.35
TPSA152.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.76
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 15-[2-(benzylamino)ethyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[2-(benzylamino)ethyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione?
The IUPAC name of 15-[2-(benzylamino)ethyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione (CID 129015638) is 15-[2-(benzylamino)ethyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione.
What is the SMILES notation for 15-[2-(benzylamino)ethyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione?
The canonical SMILES for 15-[2-(benzylamino)ethyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione is O=C1Nc2cn(C3CCOCC3)nc2C(=O)NC(CCNCc2ccccc2)C(=O)NCCCc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 15-[2-(benzylamino)ethyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione?
The InChIKey is OBTAFSFBDRUMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O4S/c41-29-25(9-13-33-18-21-5-2-1-3-6-21)36-31(43)28-26(19-40(39-28)24-10-15-44-16-11-24)37-30(42)27-20-45-32(38-27)22-8-14-34-23(17-22)7-4-12-35-29/h1-3,5-6,8,14,17,19-20,24-25,33H,4,7,9-13,15-16,18H2,(H,35,41)(H,36,43)(H,37,42).
What are the key properties of 15-[2-(benzylamino)ethyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione?
15-[2-(benzylamino)ethyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione has a molecular weight of 628.76 g/mol, XLogP of 3.35, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[2-(benzylamino)ethyl]-10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione is sourced from PubChem (CID 129015638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).