(3R)-3-propyl-18-(thiophen-2-ylmethyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione

C26H36N4O4S — CID 146117555

IUPAC(3R)-3-propyl-18-(thiophen-2-ylmethyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
SMILESCCC[C@H]1NC(=O)c2cccnc2OCCOCCN(Cc2cccs2)CC2CCN(CC2)C1=O
InChIInChI=1S/C26H36N4O4S/c1-2-5-23-26(32)30-11-8-20(9-12-30)18-29(19-21-6-4-17-35-21)13-14-33-15-16-34-25-22(24(31)28-23)7-3-10-27-25/h3-4,6-7,10,17,20,23H,2,5,8-9,11-16,18-19H2,1H3,(H,28,31)/t23-/m1/s1
InChIKeyWEUNYTXTRUQBMW-HSZRJFAPSA-N
MW500.67 g/mol
LogP3.19
Rot. Bonds4

About (3R)-3-propyl-18-(thiophen-2-ylmethyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione

(3R)-3-propyl-18-(thiophen-2-ylmethyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione (PubChem CID 146117555) has the molecular formula C26H36N4O4S and a molecular weight of 500.67 g/mol. Its IUPAC name is (3R)-3-propyl-18-(thiophen-2-ylmethyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione.

Molecular Properties

Compound Name(3R)-3-propyl-18-(thiophen-2-ylmethyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
PubChem CID146117555
Molecular FormulaC26H36N4O4S
Molecular Weight500.67 g/mol
Exact Mass500.25
IUPAC Name(3R)-3-propyl-18-(thiophen-2-ylmethyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
SMILESCCC[C@H]1NC(=O)c2cccnc2OCCOCCN(Cc2cccs2)CC2CCN(CC2)C1=O
InChIInChI=1S/C26H36N4O4S/c1-2-5-23-26(32)30-11-8-20(9-12-30)18-29(19-21-6-4-17-35-21)13-14-33-15-16-34-25-22(24(31)28-23)7-3-10-27-25/h3-4,6-7,10,17,20,23H,2,5,8-9,11-16,18-19H2,1H3,(H,28,31)/t23-/m1/s1
InChIKeyWEUNYTXTRUQBMW-HSZRJFAPSA-N
XLogP3.19
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R)-3-propyl-18-(thiophen-2-ylmethyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione with MolForge

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Related Compounds

(3R)-3-propyl-18-(pyrimidin-5-ylmethyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
CID 146117563
(3R)-18-[(2-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
CID 146117527
(3R)-3-[(1-benzyltriazol-4-yl)methyl]-18-(3-phenylpropyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
CID 146117499
propane;4-(thiophen-2-ylmethyl)morpholine
CID 142296614
6,6-dimethyl-3-propyl-1-(thiophen-2-ylmethyl)piperazine-2,5-dione
CID 64872787
5-(thiophen-2-ylmethyl)-1,3,5-triazinan-2-one
CID 23830026
8-methyl-5-(thiophen-2-ylmethyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
CID 162799693
(1S,8S,19R)-6-benzoyl-21-(thiophen-2-ylmethyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione
CID 146117203
3-propyl-2-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]imidazo[4,5-b]pyridine
CID 53191350
(7R,9aR)-7-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56858076
2-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1H-imidazo[4,5-b]pyridine
CID 75131770
1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63031199

Frequently Asked Questions

What is the IUPAC name of (3R)-3-propyl-18-(thiophen-2-ylmethyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione?
The IUPAC name of (3R)-3-propyl-18-(thiophen-2-ylmethyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione (CID 146117555) is (3R)-3-propyl-18-(thiophen-2-ylmethyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione.
What is the SMILES notation for (3R)-3-propyl-18-(thiophen-2-ylmethyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione?
The canonical SMILES for (3R)-3-propyl-18-(thiophen-2-ylmethyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione is CCC[C@H]1NC(=O)c2cccnc2OCCOCCN(Cc2cccs2)CC2CCN(CC2)C1=O.
What is the InChIKey of (3R)-3-propyl-18-(thiophen-2-ylmethyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione?
The InChIKey is WEUNYTXTRUQBMW-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H36N4O4S/c1-2-5-23-26(32)30-11-8-20(9-12-30)18-29(19-21-6-4-17-35-21)13-14-33-15-16-34-25-22(24(31)28-23)7-3-10-27-25/h3-4,6-7,10,17,20,23H,2,5,8-9,11-16,18-19H2,1H3,(H,28,31)/t23-/m1/s1.
What are the key properties of (3R)-3-propyl-18-(thiophen-2-ylmethyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione?
(3R)-3-propyl-18-(thiophen-2-ylmethyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione has a molecular weight of 500.67 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-propyl-18-(thiophen-2-ylmethyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione is sourced from PubChem (CID 146117555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).