(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

C26H36N6O4 — CID 146117563

IUPAC(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
SMILESCCC[C@H]1NC(=O)c2cccnc2OCCOCCN(Cc2cncnc2)CC2CCN(CC2)C1=O
InChIInChI=1S/C26H36N6O4/c1-2-4-23-26(34)32-9-6-20(7-10-32)17-31(18-21-15-27-19-28-16-21)11-12-35-13-14-36-25-22(24(33)30-23)5-3-8-29-25/h3,5,8,15-16,19-20,23H,2,4,6-7,9-14,17-18H2,1H3,(H,30,33)/t23-/m1/s1
InChIKeyJYSQYMWNEFBGBZ-HSZRJFAPSA-N
MW496.61 g/mol
LogP1.92
Rot. Bonds4

About (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

(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 (PubChem CID 146117563) has the molecular formula C26H36N6O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146117563
Molecular FormulaC26H36N6O4
Molecular Weight496.61 g/mol
Exact Mass496.28
IUPAC Name(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
SMILESCCC[C@H]1NC(=O)c2cccnc2OCCOCCN(Cc2cncnc2)CC2CCN(CC2)C1=O
InChIInChI=1S/C26H36N6O4/c1-2-4-23-26(34)32-9-6-20(7-10-32)17-31(18-21-15-27-19-28-16-21)11-12-35-13-14-36-25-22(24(33)30-23)5-3-8-29-25/h3,5,8,15-16,19-20,23H,2,4,6-7,9-14,17-18H2,1H3,(H,30,33)/t23-/m1/s1
InChIKeyJYSQYMWNEFBGBZ-HSZRJFAPSA-N
XLogP1.92
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
4-(pyrimidin-5-ylmethyl)morpholine
CID 130750424
16-(pyridin-3-ylmethyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 11523230
(7S,9aR)-7-propyl-2-(quinolin-6-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860265
2-[(1R,13R,18S)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]-N-methyl-N-propylacetamide
CID 146117340
10-methyl-13-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
CID 110075599
(1S,8S,19R)-6-(2-methoxyacetyl)-21-(pyridin-3-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 146117226
5-[[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]pyrimidine
CID 127247070
3-propyl-1-pyridin-3-ylpiperazine-2,5-dione
CID 64956276
4-[2-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine
CID 175654865

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@H]1NC(=O)c2cccnc2OCCOCCN(Cc2cncnc2)CC2CCN(CC2)C1=O.
What is the InChIKey of (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?
The InChIKey is JYSQYMWNEFBGBZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H36N6O4/c1-2-4-23-26(34)32-9-6-20(7-10-32)17-31(18-21-15-27-19-28-16-21)11-12-35-13-14-36-25-22(24(33)30-23)5-3-8-29-25/h3,5,8,15-16,19-20,23H,2,4,6-7,9-14,17-18H2,1H3,(H,30,33)/t23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 496.61 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146117563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).