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

C33H37N7O4S — CID 162133920

IUPAC15-[2-(benzylamino)ethyl]-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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)CC(CCNCc2ccccc2)C(=O)NCCCc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C33H37N7O4S/c41-29-18-23(8-13-34-19-22-5-2-1-3-6-22)31(42)36-12-4-7-25-17-24(9-14-35-25)33-38-28(21-45-33)32(43)37-27-20-40(39-30(27)29)26-10-15-44-16-11-26/h1-3,5-6,9,14,17,20-21,23,26,34H,4,7-8,10-13,15-16,18-19H2,(H,36,42)(H,37,43)
InChIKeyZJACFOAMVPGPTH-UHFFFAOYSA-N
MW627.77 g/mol
LogP4.44
Rot. Bonds6

About 15-[2-(benzylamino)ethyl]-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione (PubChem CID 162133920) has the molecular formula C33H37N7O4S and a molecular weight of 627.77 g/mol. Its IUPAC name is 15-[2-(benzylamino)ethyl]-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione
PubChem CID162133920
Molecular FormulaC33H37N7O4S
Molecular Weight627.77 g/mol
Exact Mass627.26
IUPAC Name15-[2-(benzylamino)ethyl]-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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)CC(CCNCc2ccccc2)C(=O)NCCCc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C33H37N7O4S/c41-29-18-23(8-13-34-19-22-5-2-1-3-6-22)31(42)36-12-4-7-25-17-24(9-14-35-25)33-38-28(21-45-33)32(43)37-27-20-40(39-30(27)29)26-10-15-44-16-11-26/h1-3,5-6,9,14,17,20-21,23,26,34H,4,7-8,10-13,15-16,18-19H2,(H,36,42)(H,37,43)
InChIKeyZJACFOAMVPGPTH-UHFFFAOYSA-N
XLogP4.44
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.77
LogP ≤ 54.44
H-Bond Donors ≤ 53
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-7,10,11,17,22,26-hexazatetracyclo[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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Related Compounds

1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(4-methylthiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 71517876
US9617282, Example 47
CID 118641177
US9617282, Example 95
CID 118641364
10-(2-Morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
CID 118719446
5-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-1-(2-phenylethyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 26134787
US9617282, Example 96
CID 86298868
US9617282, Example 132
CID 86299141
US9617282, Example 133
CID 86299142
US9617282, Example 195
CID 90431127
US9617282, Example 225
CID 90431128
US9617282, Example 169
CID 90431134
US9617282, Example 168
CID 90431135

Frequently Asked Questions

What is the IUPAC name of 15-[2-(benzylamino)ethyl]-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione (CID 162133920) is 15-[2-(benzylamino)ethyl]-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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-7,10,11,17,22,26-hexazatetracyclo[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-7,10,11,17,22,26-hexazatetracyclo[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)CC(CCNCc2ccccc2)C(=O)NCCCc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 15-[2-(benzylamino)ethyl]-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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 ZJACFOAMVPGPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O4S/c41-29-18-23(8-13-34-19-22-5-2-1-3-6-22)31(42)36-12-4-7-25-17-24(9-14-35-25)33-38-28(21-45-33)32(43)37-27-20-40(39-30(27)29)26-10-15-44-16-11-26/h1-3,5-6,9,14,17,20-21,23,26,34H,4,7-8,10-13,15-16,18-19H2,(H,36,42)(H,37,43).
What are the key properties of 15-[2-(benzylamino)ethyl]-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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-7,10,11,17,22,26-hexazatetracyclo[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 627.77 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 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-7,10,11,17,22,26-hexazatetracyclo[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 162133920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).