[2-(hydroxymethyl)pyrrolidin-1-yl]-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone

C27H36N2O4 — CID 110072690

IUPAC[2-(hydroxymethyl)pyrrolidin-1-yl]-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone
SMILESCC(C)N1CCOCCOc2ccc(C(=O)N3CCCC3CO)cc2Cc2cccc(c2)C1
InChIInChI=1S/C27H36N2O4/c1-20(2)28-11-12-32-13-14-33-26-9-8-23(27(31)29-10-4-7-25(29)19-30)17-24(26)16-21-5-3-6-22(15-21)18-28/h3,5-6,8-9,15,17,20,25,30H,4,7,10-14,16,18-19H2,1-2H3
InChIKeyMOEHQFWCDXHILU-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.49
Rot. Bonds3

About [2-(hydroxymethyl)pyrrolidin-1-yl]-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone

[2-(hydroxymethyl)pyrrolidin-1-yl]-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone (PubChem CID 110072690) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is [2-(hydroxymethyl)pyrrolidin-1-yl]-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)pyrrolidin-1-yl]-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone
PubChem CID110072690
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name[2-(hydroxymethyl)pyrrolidin-1-yl]-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone
SMILESCC(C)N1CCOCCOc2ccc(C(=O)N3CCCC3CO)cc2Cc2cccc(c2)C1
InChIInChI=1S/C27H36N2O4/c1-20(2)28-11-12-32-13-14-33-26-9-8-23(27(31)29-10-4-7-25(29)19-30)17-24(26)16-21-5-3-6-22(15-21)18-28/h3,5-6,8-9,15,17,20,25,30H,4,7,10-14,16,18-19H2,1-2H3
InChIKeyMOEHQFWCDXHILU-UHFFFAOYSA-N
XLogP3.49
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(hydroxymethyl)pyrrolidin-1-yl]-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone with MolForge

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Related Compounds

(3-hydroxypiperidin-1-yl)-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone
CID 110072688
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone
CID 110072683
2-[(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid
CID 110072765
2-[cyclohexylmethyl-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]acetic acid
CID 110072771
(4-hydroxypiperidin-1-yl)-[15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone
CID 110072850
[4-(2-hydroxyethyl)piperidin-1-yl]-[15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone
CID 110072862
N-[(3-piperidin-1-ylphenyl)methyl]-15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 155993853
2,3-dihydro-1,4-benzodioxin-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61410964
2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028312
2,3-dihydro-1-benzofuran-5-yl-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421056
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone
CID 110072876
2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 93042933

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)pyrrolidin-1-yl]-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone?
The IUPAC name of [2-(hydroxymethyl)pyrrolidin-1-yl]-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone (CID 110072690) is [2-(hydroxymethyl)pyrrolidin-1-yl]-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone.
What is the SMILES notation for [2-(hydroxymethyl)pyrrolidin-1-yl]-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone?
The canonical SMILES for [2-(hydroxymethyl)pyrrolidin-1-yl]-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone is CC(C)N1CCOCCOc2ccc(C(=O)N3CCCC3CO)cc2Cc2cccc(c2)C1.
What is the InChIKey of [2-(hydroxymethyl)pyrrolidin-1-yl]-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone?
The InChIKey is MOEHQFWCDXHILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-20(2)28-11-12-32-13-14-33-26-9-8-23(27(31)29-10-4-7-25(29)19-30)17-24(26)16-21-5-3-6-22(15-21)18-28/h3,5-6,8-9,15,17,20,25,30H,4,7,10-14,16,18-19H2,1-2H3.
What are the key properties of [2-(hydroxymethyl)pyrrolidin-1-yl]-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone?
[2-(hydroxymethyl)pyrrolidin-1-yl]-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone has a molecular weight of 452.60 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)pyrrolidin-1-yl]-(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone is sourced from PubChem (CID 110072690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).