[(2S)-11,20-dioxa-3,14,15,16-tetrazapentacyclo[19.3.1.16,10.113,16.02,7]heptacosa-1(25),6,8,10(27),13(26),14,21,23-octaen-3-yl]-pyridin-3-ylmethanone

C27H25N5O3 — CID 164629308

IUPAC[(2S)-11,20-dioxa-3,14,15,16-tetrazapentacyclo[19.3.1.16,10.113,16.02,7]heptacosa-1(25),6,8,10(27),13(26),14,21,23-octaen-3-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCc2cc3ccc2[C@@H]1c1cccc(c1)OCCCn1cc(nn1)CO3
InChIInChI=1S/C27H25N5O3/c33-27(21-5-2-10-28-16-21)32-12-9-19-14-24-7-8-25(19)26(32)20-4-1-6-23(15-20)34-13-3-11-31-17-22(18-35-24)29-30-31/h1-2,4-8,10,14-17,26H,3,9,11-13,18H2/t26-/m0/s1
InChIKeyWZACFRWPCPRZHC-SANMLTNESA-N
MW467.53 g/mol
LogP3.82
Rot. Bonds1

About [(2S)-11,20-dioxa-3,14,15,16-tetrazapentacyclo[19.3.1.16,10.113,16.02,7]heptacosa-1(25),6,8,10(27),13(26),14,21,23-octaen-3-yl]-pyridin-3-ylmethanone

[(2S)-11,20-dioxa-3,14,15,16-tetrazapentacyclo[19.3.1.16,10.113,16.02,7]heptacosa-1(25),6,8,10(27),13(26),14,21,23-octaen-3-yl]-pyridin-3-ylmethanone (PubChem CID 164629308) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is [(2S)-11,20-dioxa-3,14,15,16-tetrazapentacyclo[19.3.1.16,10.113,16.02,7]heptacosa-1(25),6,8,10(27),13(26),14,21,23-octaen-3-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(2S)-11,20-dioxa-3,14,15,16-tetrazapentacyclo[19.3.1.16,10.113,16.02,7]heptacosa-1(25),6,8,10(27),13(26),14,21,23-octaen-3-yl]-pyridin-3-ylmethanone
PubChem CID164629308
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC Name[(2S)-11,20-dioxa-3,14,15,16-tetrazapentacyclo[19.3.1.16,10.113,16.02,7]heptacosa-1(25),6,8,10(27),13(26),14,21,23-octaen-3-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCc2cc3ccc2[C@@H]1c1cccc(c1)OCCCn1cc(nn1)CO3
InChIInChI=1S/C27H25N5O3/c33-27(21-5-2-10-28-16-21)32-12-9-19-14-24-7-8-25(19)26(32)20-4-1-6-23(15-20)34-13-3-11-31-17-22(18-35-24)29-30-31/h1-2,4-8,10,14-17,26H,3,9,11-13,18H2/t26-/m0/s1
InChIKeyWZACFRWPCPRZHC-SANMLTNESA-N
XLogP3.82
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2S)-11,20-dioxa-3,14,15,16-tetrazapentacyclo[19.3.1.16,10.113,16.02,7]heptacosa-1(25),6,8,10(27),13(26),14,21,23-octaen-3-yl]-pyridin-3-ylmethanone with MolForge

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Related Compounds

[(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 45259003
[(2R,5R)-5-(4-methoxyisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212296
(4-(3-(4-(4-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yloxy)propyl)piperazin-1-yl)(1-methyl-1H-pyrrol-2-yl)methanone
CID 11620342
(2-Methyl-5-quinolin-8-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 46211807
(5-Isoquinolin-8-yloxy-2-methylpiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 46211878
(5-Isoquinolin-5-yloxy-2-methylpiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 46211883
(2-Methyl-5-quinolin-4-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 46211956
(2-Methyl-5-quinolin-5-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 46212539
[2-Methyl-5-(2-methylquinolin-4-yl)oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 67380581
2-(Naphthalen-2-yloxy)-1-[4-(pyridine-3-carbonyl)-piperazin-1-yl]-ethanone
CID 1147953
N-[(3S)-5-(5-methylpyrazin-2-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide
CID 70686683
[(2R,5R)-2-methyl-5-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118736949

Frequently Asked Questions

What is the IUPAC name of [(2S)-11,20-dioxa-3,14,15,16-tetrazapentacyclo[19.3.1.16,10.113,16.02,7]heptacosa-1(25),6,8,10(27),13(26),14,21,23-octaen-3-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(2S)-11,20-dioxa-3,14,15,16-tetrazapentacyclo[19.3.1.16,10.113,16.02,7]heptacosa-1(25),6,8,10(27),13(26),14,21,23-octaen-3-yl]-pyridin-3-ylmethanone (CID 164629308) is [(2S)-11,20-dioxa-3,14,15,16-tetrazapentacyclo[19.3.1.16,10.113,16.02,7]heptacosa-1(25),6,8,10(27),13(26),14,21,23-octaen-3-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(2S)-11,20-dioxa-3,14,15,16-tetrazapentacyclo[19.3.1.16,10.113,16.02,7]heptacosa-1(25),6,8,10(27),13(26),14,21,23-octaen-3-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(2S)-11,20-dioxa-3,14,15,16-tetrazapentacyclo[19.3.1.16,10.113,16.02,7]heptacosa-1(25),6,8,10(27),13(26),14,21,23-octaen-3-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCc2cc3ccc2[C@@H]1c1cccc(c1)OCCCn1cc(nn1)CO3.
What is the InChIKey of [(2S)-11,20-dioxa-3,14,15,16-tetrazapentacyclo[19.3.1.16,10.113,16.02,7]heptacosa-1(25),6,8,10(27),13(26),14,21,23-octaen-3-yl]-pyridin-3-ylmethanone?
The InChIKey is WZACFRWPCPRZHC-SANMLTNESA-N. The full InChI is InChI=1S/C27H25N5O3/c33-27(21-5-2-10-28-16-21)32-12-9-19-14-24-7-8-25(19)26(32)20-4-1-6-23(15-20)34-13-3-11-31-17-22(18-35-24)29-30-31/h1-2,4-8,10,14-17,26H,3,9,11-13,18H2/t26-/m0/s1.
What are the key properties of [(2S)-11,20-dioxa-3,14,15,16-tetrazapentacyclo[19.3.1.16,10.113,16.02,7]heptacosa-1(25),6,8,10(27),13(26),14,21,23-octaen-3-yl]-pyridin-3-ylmethanone?
[(2S)-11,20-dioxa-3,14,15,16-tetrazapentacyclo[19.3.1.16,10.113,16.02,7]heptacosa-1(25),6,8,10(27),13(26),14,21,23-octaen-3-yl]-pyridin-3-ylmethanone has a molecular weight of 467.53 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-11,20-dioxa-3,14,15,16-tetrazapentacyclo[19.3.1.16,10.113,16.02,7]heptacosa-1(25),6,8,10(27),13(26),14,21,23-octaen-3-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 164629308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).