3-(3-hydroxypropyl)-7-(pyridin-2-ylsulfanylmethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-14-ol

C30H25N3O2S — CID 90699627

IUPAC3-(3-hydroxypropyl)-7-(pyridin-2-ylsulfanylmethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-14-ol
SMILESOCCCn1c2ccc(CSc3ccccn3)cc2c2c3c[nH]c(O)c3c3c(c21)Cc1ccccc1-3
InChIInChI=1S/C30H25N3O2S/c34-13-5-12-33-24-10-9-18(17-36-25-8-3-4-11-31-25)14-21(24)27-23-16-32-30(35)28(23)26-20-7-2-1-6-19(20)15-22(26)29(27)33/h1-4,6-11,14,16,32,34-35H,5,12-13,15,17H2
InChIKeyRINVSDADTDMONL-UHFFFAOYSA-N
MW491.62 g/mol
LogP6.62
Rot. Bonds6

About 3-(3-hydroxypropyl)-7-(pyridin-2-ylsulfanylmethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-14-ol

3-(3-hydroxypropyl)-7-(pyridin-2-ylsulfanylmethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-14-ol (PubChem CID 90699627) has the molecular formula C30H25N3O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-7-(pyridin-2-ylsulfanylmethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-14-ol.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-7-(pyridin-2-ylsulfanylmethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-14-ol
PubChem CID90699627
Molecular FormulaC30H25N3O2S
Molecular Weight491.62 g/mol
Exact Mass491.17
IUPAC Name3-(3-hydroxypropyl)-7-(pyridin-2-ylsulfanylmethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-14-ol
SMILESOCCCn1c2ccc(CSc3ccccn3)cc2c2c3c[nH]c(O)c3c3c(c21)Cc1ccccc1-3
InChIInChI=1S/C30H25N3O2S/c34-13-5-12-33-24-10-9-18(17-36-25-8-3-4-11-31-25)14-21(24)27-23-16-32-30(35)28(23)26-20-7-2-1-6-19(20)15-22(26)29(27)33/h1-4,6-11,14,16,32,34-35H,5,12-13,15,17H2
InChIKeyRINVSDADTDMONL-UHFFFAOYSA-N
XLogP6.62
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(3-hydroxypropyl)-7-(pyridin-2-ylsulfanylmethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-14-ol with MolForge

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Related Compounds

7-(1-butoxyethyl)-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-14-ol
CID 91340073
2-[14-hydroxy-7-(hydroxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-3-yl]ethyl acetate
CID 91074342
3-[14-hydroxy-7-(propan-2-yloxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-3-yl]propyl 3-aminopropanoate
CID 90796201
2-methoxyethyl 13-[bis(4-methoxyphenyl)methyl]-3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate;2-methoxyethyl 3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate
CID 159257187
3-[14-oxo-7-(propan-2-yloxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]propyl acetate
CID 143386691
7-bromo-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;hydrazine;3-(3-hydroxypropyl)-7-(5-oxo-1,4-dihydropyrazol-3-yl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one;3-(3-hydroxypropyl)-7-[(E)-prop-1-enyl]-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one
CID 157307025
3-(3-hydroxypropyl)-21-methyl-7-propan-2-yloxy-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one
CID 150489139
2-chloro-4-(pyridin-2-ylsulfanylmethyl)pyridine
CID 62046671
13-deuterio-7-(ethoxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-14-ol
CID 91222703
9-[6-(3-pyridin-2-ylphenyl)-2-pyridinyl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-ol
CID 157483049
(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone
CID 70776071
3-ethyl-9-(9H-fluoren-1-ylmethyl)carbazole
CID 118149246

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-7-(pyridin-2-ylsulfanylmethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-14-ol?
The IUPAC name of 3-(3-hydroxypropyl)-7-(pyridin-2-ylsulfanylmethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-14-ol (CID 90699627) is 3-(3-hydroxypropyl)-7-(pyridin-2-ylsulfanylmethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-14-ol.
What is the SMILES notation for 3-(3-hydroxypropyl)-7-(pyridin-2-ylsulfanylmethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-14-ol?
The canonical SMILES for 3-(3-hydroxypropyl)-7-(pyridin-2-ylsulfanylmethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-14-ol is OCCCn1c2ccc(CSc3ccccn3)cc2c2c3c[nH]c(O)c3c3c(c21)Cc1ccccc1-3.
What is the InChIKey of 3-(3-hydroxypropyl)-7-(pyridin-2-ylsulfanylmethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-14-ol?
The InChIKey is RINVSDADTDMONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O2S/c34-13-5-12-33-24-10-9-18(17-36-25-8-3-4-11-31-25)14-21(24)27-23-16-32-30(35)28(23)26-20-7-2-1-6-19(20)15-22(26)29(27)33/h1-4,6-11,14,16,32,34-35H,5,12-13,15,17H2.
What are the key properties of 3-(3-hydroxypropyl)-7-(pyridin-2-ylsulfanylmethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-14-ol?
3-(3-hydroxypropyl)-7-(pyridin-2-ylsulfanylmethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-14-ol has a molecular weight of 491.62 g/mol, XLogP of 6.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-7-(pyridin-2-ylsulfanylmethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11,14,17,19,21-decaen-14-ol is sourced from PubChem (CID 90699627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).