[1-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-10H-phenothiazin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone

C29H31N3O3S — CID 69357693

IUPAC[1-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-10H-phenothiazin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESO=C(c1cc2c(c(C3CC4CCC(C3)N4Cc3ccoc3)c1)Nc1ccccc1S2)N1CCC(O)C1
InChIInChI=1S/C29H31N3O3S/c33-23-7-9-31(16-23)29(34)20-13-24(28-27(14-20)36-26-4-2-1-3-25(26)30-28)19-11-21-5-6-22(12-19)32(21)15-18-8-10-35-17-18/h1-4,8,10,13-14,17,19,21-23,30,33H,5-7,9,11-12,15-16H2
InChIKeyNNLSTBZRXHSWQZ-UHFFFAOYSA-N
MW501.65 g/mol
LogP5.61
Rot. Bonds4

About [1-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-10H-phenothiazin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone

[1-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-10H-phenothiazin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 69357693) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is [1-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-10H-phenothiazin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-10H-phenothiazin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID69357693
Molecular FormulaC29H31N3O3S
Molecular Weight501.65 g/mol
Exact Mass501.21
IUPAC Name[1-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-10H-phenothiazin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESO=C(c1cc2c(c(C3CC4CCC(C3)N4Cc3ccoc3)c1)Nc1ccccc1S2)N1CCC(O)C1
InChIInChI=1S/C29H31N3O3S/c33-23-7-9-31(16-23)29(34)20-13-24(28-27(14-20)36-26-4-2-1-3-25(26)30-28)19-11-21-5-6-22(12-19)32(21)15-18-8-10-35-17-18/h1-4,8,10,13-14,17,19,21-23,30,33H,5-7,9,11-12,15-16H2
InChIKeyNNLSTBZRXHSWQZ-UHFFFAOYSA-N
XLogP5.61
TPSA68.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3-hydroxypyrrolidin-1-yl)-[9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]methanone
CID 11555119
4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 111561306
(3-hydroxypyrrolidin-1-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 62917916
[(3R)-3-hydroxypyrrolidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 66262361
[4-(hydroxymethyl)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261496
(3,4-dichlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261191
2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029470
(4-bromo-3-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 81002096
(3-chloro-4-hydroxyphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918769
(5-bromofuran-3-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561602
(3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261910
9-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide
CID 90964746

Frequently Asked Questions

What is the IUPAC name of [1-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-10H-phenothiazin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [1-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-10H-phenothiazin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 69357693) is [1-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-10H-phenothiazin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [1-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-10H-phenothiazin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [1-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-10H-phenothiazin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone is O=C(c1cc2c(c(C3CC4CCC(C3)N4Cc3ccoc3)c1)Nc1ccccc1S2)N1CCC(O)C1.
What is the InChIKey of [1-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-10H-phenothiazin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is NNLSTBZRXHSWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S/c33-23-7-9-31(16-23)29(34)20-13-24(28-27(14-20)36-26-4-2-1-3-25(26)30-28)19-11-21-5-6-22(12-19)32(21)15-18-8-10-35-17-18/h1-4,8,10,13-14,17,19,21-23,30,33H,5-7,9,11-12,15-16H2.
What are the key properties of [1-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-10H-phenothiazin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
[1-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-10H-phenothiazin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 501.65 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-10H-phenothiazin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 69357693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).